HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11558",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11556",
"results": [
{
"id": "mp-646633",
"created_at": "2022-09-04T14:39:15.044148Z",
"structure_string": "V4 Ni2 P4 O20\n1.0\n7.403531 -0.000221 0.000614\n-0.000482 6.418029 -3.603347\n0.000632 -0.086572 7.414033\nV Ni P O\n4 2 4 20\ndirect\n0.275059 0.296296 0.035971 V\n0.775041 0.203872 0.464228 V\n0.724919 0.703759 0.964203 V\n0.224927 0.796430 0.536283 V\n0.500208 0.500205 0.499903 Ni\n0.999571 0.999864 0.000179 Ni\n0.622713 0.001332 0.749779 P\n0.877370 0.501283 0.249791 P\n0.122837 0.498746 0.750175 P\n0.377162 0.998757 0.250175 P\n0.249590 0.588474 0.645330 O\n0.749248 0.911636 0.854795 O\n0.750577 0.411693 0.354674 O\n0.250340 0.088187 0.145130 O\n0.997184 0.683106 0.903617 O\n0.502801 0.183281 0.403387 O\n0.497154 0.816852 0.596380 O\n0.002812 0.316669 0.096387 O\n0.492698 0.818421 0.088937 O\n0.992934 0.681456 0.410935 O\n0.507155 0.181586 0.910815 O\n0.007312 0.318624 0.588826 O\n0.753423 0.575744 0.134420 O\n0.746857 0.075500 0.634338 O\n0.246748 0.424342 0.865558 O\n0.253302 0.924442 0.365750 O\n0.338817 0.502890 0.272402 O\n0.661834 0.496663 0.727536 O\n0.161093 0.003088 0.772691 O\n0.838314 0.996802 0.227404 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"V",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-V",
"density": 3.6298805176202213,
"density_atomic": 0.08572010638635405,
"volume": 349.97623386962755,
"volume_molar": 7.025353810058588,
"formula_full": "V4 Ni2 P4 O20",
"formula_reduced": "V2Ni(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -242.36873182,
"energy_per_atom": -8.078957727333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.74673182,
"band_gap": 1.5047,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.907000Z",
"spacegroup": 14
},
{
"id": "mp-31420",
"created_at": "2022-09-04T14:39:46.733983Z",
"structure_string": "Ce2 Ag2 Sn2\n1.0\n2.425294 -4.200733 0.000000\n2.425294 4.200733 0.000000\n0.000000 0.000000 7.510478\nCe Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.731322 Ce\n0.000000 0.000000 0.231322 Ce\n0.666667 0.333333 0.529100 Ag\n0.333333 0.666667 0.029100 Ag\n0.333333 0.666667 0.457578 Sn\n0.666667 0.333333 0.957578 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ag",
"Sn"
],
"chemical_system": "Ag-Ce-Sn",
"density": 7.957856236260747,
"density_atomic": 0.03920705352239057,
"volume": 153.03368809832875,
"volume_molar": 15.359840179167874,
"formula_full": "Ce2 Ag2 Sn2",
"formula_reduced": "CeAgSn",
"formula_anonymous": "ABC",
"energy": -28.34660369,
"energy_per_atom": -4.724433948333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.34660369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0504488,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.905000Z",
"spacegroup": 186
},
{
"id": "mp-9957",
"created_at": "2022-09-04T14:39:45.592210Z",
"structure_string": "V4 Ge2 C2\n1.0\n1.507213 -2.610569 0.000000\n1.507213 2.610569 0.000000\n0.000000 0.000000 12.166251\nV Ge C\n4 2 2\ndirect\n0.666667 0.333333 0.587957 V\n0.333333 0.666667 0.412043 V\n0.333333 0.666667 0.087957 V\n0.666667 0.333333 0.912043 V\n0.666667 0.333333 0.250000 Ge\n0.333333 0.666667 0.750000 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"Ge",
"C"
],
"chemical_system": "C-Ge-V",
"density": 6.470529510987595,
"density_atomic": 0.08355903414850449,
"volume": 95.74069496521557,
"volume_molar": 7.207049269259394,
"formula_full": "V4 Ge2 C2",
"formula_reduced": "V2GeC",
"formula_anonymous": "ABC2",
"energy": -67.91131362,
"energy_per_atom": -8.4889142025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.91131362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0227814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.904000Z",
"spacegroup": 194
},
{
"id": "mp-759443",
"created_at": "2022-09-04T14:39:48.991393Z",
"structure_string": "Li14 Cr9 P16 O56\n1.0\n11.216937 0.215428 -0.325140\n-2.816249 9.258785 -0.065259\n-5.438822 3.257786 11.070533\nLi Cr P O\n14 9 16 56\ndirect\n0.131893 0.935436 0.593195 Li\n0.023715 0.645470 0.394675 Li\n0.376694 0.042310 0.913023 Li\n0.126941 0.439636 0.082288 Li\n0.373990 0.543454 0.409750 Li\n0.492650 0.354179 0.827038 Li\n0.501721 0.855748 0.317799 Li\n0.498279 0.144252 0.682201 Li\n0.507350 0.645821 0.172962 Li\n0.626010 0.456546 0.590250 Li\n0.873059 0.560364 0.917712 Li\n0.623306 0.957690 0.086977 Li\n0.976285 0.354530 0.605325 Li\n0.868107 0.064564 0.406805 Li\n0.220362 0.698990 0.920785 Cr\n0.255348 0.567123 0.702193 Cr\n0.222492 0.196622 0.422617 Cr\n0.000000 0.000000 0.000000 Cr\n0.729672 0.927317 0.790996 Cr\n0.270328 0.072683 0.209004 Cr\n0.777508 0.803378 0.577383 Cr\n0.744652 0.432877 0.297807 Cr\n0.779638 0.301010 0.079215 Cr\n0.062433 0.976520 0.776941 P\n0.305034 0.360353 0.993201 P\n0.062099 0.475567 0.272778 P\n0.460898 0.807918 0.867460 P\n0.209514 0.235760 0.661535 P\n0.300831 0.857901 0.491655 P\n0.205796 0.739859 0.158978 P\n0.534709 0.685473 0.630930 P\n0.465291 0.314527 0.369070 P\n0.794204 0.260141 0.841022 P\n0.699169 0.142099 0.508345 P\n0.790486 0.764240 0.338465 P\n0.539102 0.192082 0.132540 P\n0.937901 0.524433 0.727222 P\n0.694966 0.639647 0.006799 P\n0.937567 0.023480 0.223059 P\n0.000952 0.581939 0.839955 O\n0.199405 0.922226 0.863072 O\n0.029324 0.537525 0.664564 O\n0.100353 0.158053 0.728274 O\n0.314061 0.741362 0.796719 O\n0.467595 0.841010 0.980006 O\n0.204075 0.715391 0.519259 O\n0.278148 0.984524 0.523822 O\n0.301719 0.397679 0.865841 O\n0.183900 0.397898 0.613677 O\n0.105131 0.658273 0.230778 O\n0.003904 0.085845 0.332959 O\n0.158411 0.159094 0.560133 O\n0.302256 0.900703 0.365621 O\n0.198224 0.418260 0.360211 O\n0.181087 0.905156 0.110037 O\n0.519499 0.941081 0.788858 O\n0.540372 0.666945 0.914083 O\n0.351519 0.202411 0.752601 O\n0.029146 0.043490 0.157479 O\n0.154569 0.665804 0.056279 O\n0.450733 0.822263 0.587634 O\n0.480002 0.550938 0.710750 O\n0.349856 0.714487 0.246849 O\n0.719882 0.510826 0.978463 O\n0.782973 0.784054 0.968093 O\n0.319983 0.242136 0.301372 O\n0.471397 0.343456 0.482780 O\n0.528603 0.656544 0.517220 O\n0.680017 0.757864 0.698628 O\n0.217027 0.215946 0.031907 O\n0.280118 0.489174 0.021537 O\n0.650144 0.285513 0.753151 O\n0.519998 0.449062 0.289250 O\n0.549267 0.177737 0.412366 O\n0.845430 0.334196 0.943721 O\n0.970854 0.956510 0.842521 O\n0.648481 0.797589 0.247399 O\n0.459628 0.333055 0.085917 O\n0.480501 0.058919 0.211142 O\n0.818913 0.094844 0.889963 O\n0.801776 0.581740 0.639789 O\n0.697744 0.099297 0.634379 O\n0.841589 0.840906 0.439867 O\n0.996096 0.914155 0.667041 O\n0.894869 0.341727 0.769222 O\n0.816100 0.602102 0.386323 O\n0.698281 0.602321 0.134159 O\n0.721852 0.015476 0.476178 O\n0.795925 0.284609 0.480741 O\n0.532405 0.158990 0.019994 O\n0.685939 0.258638 0.203281 O\n0.899647 0.841947 0.271726 O\n0.970676 0.462475 0.335436 O\n0.800595 0.077774 0.136928 O\n0.999048 0.418061 0.160045 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.836399290946934,
"density_atomic": 0.08293175405305274,
"volume": 1145.5202061592356,
"volume_molar": 7.261562026226459,
"formula_full": "Li14 Cr9 P16 O56",
"formula_reduced": "Li14Cr9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -723.35441924,
"energy_per_atom": -7.614257044631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -666.89141924,
"band_gap": 2.7124,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9988619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.903000Z",
"spacegroup": 2
},
{
"id": "mp-650277",
"created_at": "2022-09-04T14:39:44.967487Z",
"structure_string": "Pr24 Si16 Ni28\n1.0\n5.951790 0.000000 0.000000\n0.000000 7.438188 0.000000\n0.000000 0.000000 29.785811\nPr Si Ni\n24 16 28\ndirect\n0.873081 0.521036 0.250000 Pr\n0.886301 0.617036 0.920724 Pr\n0.623584 0.250000 0.500000 Pr\n0.606084 0.612241 0.818059 Pr\n0.393916 0.387759 0.318059 Pr\n0.393916 0.112241 0.818059 Pr\n0.126919 0.478964 0.750000 Pr\n0.376416 0.750000 0.000000 Pr\n0.113699 0.382964 0.420724 Pr\n0.606084 0.887759 0.181941 Pr\n0.113699 0.117036 0.920724 Pr\n0.886301 0.882964 0.420724 Pr\n0.376416 0.750000 0.500000 Pr\n0.126919 0.021036 0.250000 Pr\n0.113699 0.382964 0.079276 Pr\n0.606084 0.612241 0.681941 Pr\n0.873081 0.978964 0.750000 Pr\n0.113699 0.117036 0.579276 Pr\n0.606084 0.887759 0.318059 Pr\n0.393916 0.112241 0.681941 Pr\n0.886301 0.617036 0.579276 Pr\n0.886301 0.882964 0.079276 Pr\n0.623584 0.250000 0.000000 Pr\n0.393916 0.387759 0.181941 Pr\n0.111969 0.769234 0.672338 Si\n0.391020 0.465477 0.583060 Si\n0.608980 0.534523 0.416940 Si\n0.608980 0.534523 0.083060 Si\n0.391020 0.034523 0.083060 Si\n0.888031 0.269234 0.827662 Si\n0.888031 0.230766 0.327662 Si\n0.391020 0.465477 0.916940 Si\n0.888031 0.269234 0.672338 Si\n0.111969 0.730766 0.327662 Si\n0.608980 0.965477 0.916940 Si\n0.111969 0.730766 0.172338 Si\n0.608980 0.965477 0.583060 Si\n0.391020 0.034523 0.416940 Si\n0.111969 0.769234 0.827662 Si\n0.888031 0.230766 0.172338 Si\n0.645809 0.257474 0.890296 Ni\n0.150189 0.094486 0.018269 Ni\n0.841060 0.971600 0.851974 Ni\n0.312090 0.824721 0.750000 Ni\n0.354191 0.757474 0.890296 Ni\n0.150189 0.405514 0.518269 Ni\n0.841060 0.528400 0.148026 Ni\n0.849811 0.905514 0.518269 Ni\n0.150189 0.094486 0.481731 Ni\n0.354191 0.757474 0.609704 Ni\n0.841060 0.528400 0.351974 Ni\n0.158940 0.028400 0.351974 Ni\n0.158940 0.471600 0.851974 Ni\n0.849811 0.594486 0.481731 Ni\n0.158940 0.471600 0.648026 Ni\n0.687910 0.175279 0.250000 Ni\n0.645809 0.242526 0.390296 Ni\n0.645809 0.242526 0.109704 Ni\n0.849811 0.905514 0.981731 Ni\n0.150189 0.405514 0.981731 Ni\n0.687910 0.324721 0.750000 Ni\n0.158940 0.028400 0.148026 Ni\n0.841060 0.971600 0.648026 Ni\n0.849811 0.594486 0.018269 Ni\n0.312090 0.675279 0.250000 Ni\n0.354191 0.742526 0.109704 Ni\n0.645809 0.257474 0.609704 Ni\n0.354191 0.742526 0.390296 Ni\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Ni"
],
"chemical_system": "Ni-Pr-Si",
"density": 6.8940539396505045,
"density_atomic": 0.05156852777328351,
"volume": 1318.633727512176,
"volume_molar": 11.677938114649717,
"formula_full": "Pr24 Si16 Ni28",
"formula_reduced": "Pr6Si4Ni7",
"formula_anonymous": "A4B6C7",
"energy": -404.02397349,
"energy_per_atom": -5.941529021911765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.02397349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.872427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.900000Z",
"spacegroup": 57
},
{
"id": "mp-761201",
"created_at": "2022-09-04T14:39:35.657824Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.204617 0.000000 0.000000\n-0.091233 9.222836 0.000000\n-0.110507 -0.141375 10.200426\nLi Fe B O\n2 8 8 24\ndirect\n0.842122 0.176327 0.348602 Li\n0.657484 0.328429 0.631521 Li\n0.836472 0.831001 0.372144 Fe\n0.830009 0.508541 0.871133 Fe\n0.675730 0.989503 0.120674 Fe\n0.671200 0.670066 0.622071 Fe\n0.332410 0.344399 0.374056 Fe\n0.337227 0.006183 0.867693 Fe\n0.161904 0.152565 0.617959 Fe\n0.164945 0.492907 0.124602 Fe\n0.843310 0.498568 0.378935 B\n0.840484 0.833855 0.872016 B\n0.653033 0.000917 0.615460 B\n0.664202 0.664244 0.123312 B\n0.329648 0.003424 0.365652 B\n0.322492 0.333223 0.866302 B\n0.175329 0.494140 0.626695 B\n0.183828 0.166348 0.125174 B\n0.912528 0.500085 0.666047 O\n0.930813 0.135055 0.150342 O\n0.776637 0.792572 0.175282 O\n0.754060 0.869526 0.566217 O\n0.778237 0.129810 0.599383 O\n0.826333 0.563347 0.063524 O\n0.714870 0.371235 0.398704 O\n0.675282 0.935033 0.928830 O\n0.751119 0.631911 0.428100 O\n0.729788 0.706108 0.818490 O\n0.574140 0.365059 0.838885 O\n0.593365 0.001139 0.326487 O\n0.416446 0.994423 0.676477 O\n0.411832 0.640422 0.130708 O\n0.293098 0.298789 0.161094 O\n0.271570 0.363495 0.584108 O\n0.326145 0.616012 0.631872 O\n0.341377 0.061757 0.068079 O\n0.166165 0.438348 0.924721 O\n0.185580 0.878911 0.362278 O\n0.224969 0.133133 0.406252 O\n0.212613 0.200751 0.831980 O\n0.093168 0.857220 0.869536 O\n0.076267 0.500548 0.314675 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.157774612147568,
"density_atomic": 0.08577835606982728,
"volume": 489.63400471105075,
"volume_molar": 7.020583088696312,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.49454684,
"energy_per_atom": -8.035584448571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.95854684,
"band_gap": 1.4752000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.899000Z",
"spacegroup": 1
},
{
"id": "mp-600098",
"created_at": "2022-09-04T14:39:17.051030Z",
"structure_string": "Si32 O64\n1.0\n4.978938 -7.080604 0.000000\n4.978938 7.080604 0.000000\n0.000000 0.000000 28.315475\nSi O\n32 64\ndirect\n0.975956 0.710880 0.633838 Si\n0.710880 0.975956 0.366162 Si\n0.289120 0.024044 0.866162 Si\n0.024044 0.289120 0.133838 Si\n0.024044 0.289120 0.366162 Si\n0.289120 0.024044 0.633838 Si\n0.710880 0.975956 0.133838 Si\n0.975956 0.710880 0.866162 Si\n0.348363 0.338750 0.695302 Si\n0.338750 0.348363 0.304698 Si\n0.661250 0.651637 0.804698 Si\n0.651637 0.661250 0.195302 Si\n0.651637 0.661250 0.304698 Si\n0.661250 0.651637 0.695302 Si\n0.338750 0.348363 0.195302 Si\n0.348363 0.338750 0.804698 Si\n0.135109 0.178690 0.554032 Si\n0.178690 0.135109 0.445968 Si\n0.821310 0.864891 0.945968 Si\n0.864891 0.821310 0.054032 Si\n0.864891 0.821310 0.445968 Si\n0.821310 0.864891 0.554032 Si\n0.178690 0.135109 0.054032 Si\n0.135109 0.178690 0.945968 Si\n0.507499 0.806618 0.616032 Si\n0.806618 0.507499 0.383968 Si\n0.193382 0.492501 0.883968 Si\n0.492501 0.193382 0.116032 Si\n0.492501 0.193382 0.383968 Si\n0.193382 0.492501 0.616032 Si\n0.806618 0.507499 0.116032 Si\n0.507499 0.806618 0.883968 Si\n0.894533 0.747915 0.585302 O\n0.747915 0.894533 0.414698 O\n0.252085 0.105467 0.914698 O\n0.105467 0.252085 0.085302 O\n0.105467 0.252085 0.414698 O\n0.252085 0.105467 0.585302 O\n0.747915 0.894533 0.085302 O\n0.894533 0.747915 0.914698 O\n0.041913 0.559155 0.624787 O\n0.559155 0.041913 0.375213 O\n0.440845 0.958087 0.875213 O\n0.958087 0.440845 0.124787 O\n0.958087 0.440845 0.375213 O\n0.440845 0.958087 0.624787 O\n0.559155 0.041913 0.124787 O\n0.041913 0.559155 0.875213 O\n0.126839 0.873161 0.650205 O\n0.873161 0.126839 0.349795 O\n0.126839 0.873161 0.849795 O\n0.873161 0.126839 0.150205 O\n0.840076 0.661363 0.675685 O\n0.661363 0.840076 0.324315 O\n0.338637 0.159924 0.824315 O\n0.159924 0.338637 0.175685 O\n0.159924 0.338637 0.324315 O\n0.338637 0.159924 0.675685 O\n0.661363 0.840076 0.175685 O\n0.840076 0.661363 0.824315 O\n0.228518 0.410126 0.664812 O\n0.410126 0.228518 0.335188 O\n0.589874 0.771482 0.835188 O\n0.771482 0.589874 0.164812 O\n0.771482 0.589874 0.335188 O\n0.589874 0.771482 0.664812 O\n0.410126 0.228518 0.164812 O\n0.228518 0.410126 0.835188 O\n0.288419 0.322134 0.750000 O\n0.322134 0.288419 0.250000 O\n0.677866 0.711581 0.750000 O\n0.711581 0.677866 0.250000 O\n0.537621 0.462379 0.691371 O\n0.462379 0.537621 0.308629 O\n0.537621 0.462379 0.808629 O\n0.462379 0.537621 0.191371 O\n0.945574 0.054426 0.556010 O\n0.054426 0.945574 0.443990 O\n0.945574 0.054426 0.943990 O\n0.054426 0.945574 0.056010 O\n0.143313 0.356467 0.574298 O\n0.356467 0.143313 0.425702 O\n0.643533 0.856687 0.925702 O\n0.856687 0.643533 0.074298 O\n0.856687 0.643533 0.425702 O\n0.643533 0.856687 0.574298 O\n0.356467 0.143313 0.074298 O\n0.143313 0.356467 0.925702 O\n0.200831 0.200831 0.500000 O\n0.799169 0.799169 0.000000 O\n0.799169 0.799169 0.500000 O\n0.200831 0.200831 0.000000 O\n0.356973 0.643027 0.600090 O\n0.643027 0.356973 0.399910 O\n0.356973 0.643027 0.899910 O\n0.643027 0.356973 0.100090 O\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.59918685089879,
"density_atomic": 0.04808508206460798,
"volume": 1996.4611866735024,
"volume_molar": 12.52392738335882,
"formula_full": "Si32 O64",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -802.7488306099999,
"energy_per_atom": -8.361966985520832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.78083061,
"band_gap": 5.565899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.895000Z",
"spacegroup": 63
},
{
"id": "mp-720112",
"created_at": "2022-09-04T14:39:09.734758Z",
"structure_string": "Sr5 Al10 Si14 O48\n1.0\n7.259466 0.000000 0.000000\n-1.831267 7.565580 0.000000\n-0.148583 -3.663855 19.767125\nSr Al Si O\n5 10 14 48\ndirect\n0.366566 0.508477 0.753270 Sr\n0.694719 0.843041 0.419390 Sr\n0.936356 0.812933 0.915216 Sr\n0.277591 0.177032 0.564174 Sr\n0.594675 0.462632 0.245110 Sr\n0.822273 0.429067 0.394517 Al\n0.609986 0.573489 0.612054 Al\n0.867074 0.390123 0.809560 Al\n0.850251 0.240140 0.940707 Al\n0.064241 0.099153 0.720611 Al\n0.265691 0.026016 0.395662 Al\n0.157140 0.567481 0.608377 Al\n0.376291 0.428999 0.392662 Al\n0.507101 0.896022 0.269579 Al\n0.720279 0.754908 0.060732 Al\n0.509671 0.101024 0.728370 Si\n0.289473 0.250138 0.943062 Si\n0.497234 0.961464 0.860226 Si\n0.409571 0.649481 0.939223 Si\n0.804371 0.278814 0.526336 Si\n0.752189 0.968743 0.603330 Si\n0.952974 0.905071 0.273449 Si\n0.163305 0.768292 0.063103 Si\n0.156035 0.611983 0.190471 Si\n0.063658 0.304754 0.267689 Si\n0.921321 0.703980 0.734363 Si\n0.177894 0.719740 0.476608 Si\n0.598176 0.353093 0.062560 Si\n0.510036 0.043810 0.140421 Si\n0.312434 0.146189 0.705119 O\n0.357324 0.082864 0.895570 O\n0.248277 0.710780 0.987833 O\n0.366994 0.503585 0.627493 O\n0.618129 0.500003 0.373545 O\n0.410610 0.747115 0.870810 O\n0.344344 0.432939 0.907423 O\n0.476381 0.944241 0.777452 O\n0.646228 0.373225 0.564144 O\n0.599420 0.025047 0.658196 O\n0.710864 0.027681 0.892989 O\n0.619298 0.711748 0.975447 O\n0.961024 0.800176 0.041402 O\n0.738341 0.062447 0.535560 O\n0.688734 0.756942 0.571587 O\n0.796820 0.260946 0.444684 O\n0.015094 0.736200 0.224971 O\n0.894279 0.361495 0.312271 O\n0.710952 0.630557 0.695451 O\n0.636562 0.288269 0.770522 O\n0.015764 0.361134 0.562738 O\n0.967320 0.045535 0.636017 O\n0.074367 0.404042 0.200782 O\n0.008458 0.085728 0.239177 O\n0.149134 0.611436 0.108466 O\n0.868604 0.413978 0.896932 O\n0.978513 0.919894 0.761286 O\n0.908783 0.621696 0.804409 O\n0.042020 0.945351 0.350174 O\n0.967031 0.628569 0.440366 O\n0.370516 0.686140 0.224088 O\n0.272056 0.369948 0.307589 O\n0.045371 0.304650 0.766996 O\n0.086210 0.635273 0.689916 O\n0.185014 0.728795 0.558048 O\n0.312573 0.251094 0.435117 O\n0.230851 0.932083 0.469885 O\n0.064720 0.169976 0.947072 O\n0.395408 0.301817 0.017425 O\n0.298461 0.954063 0.103368 O\n0.449093 0.951713 0.352538 O\n0.341949 0.631390 0.439059 O\n0.508867 0.066573 0.222421 O\n0.651072 0.563902 0.096917 O\n0.559028 0.255995 0.130044 O\n0.660279 0.937754 0.107803 O\n0.755981 0.280692 0.018879 O\n0.723582 0.828700 0.279318 O\n",
"nsites": 77,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 2.8588239315061843,
"density_atomic": 0.07092515818467539,
"volume": 1085.6514383726421,
"volume_molar": 8.490838672956514,
"formula_full": "Sr5 Al10 Si14 O48",
"formula_reduced": "Sr5Al10(Si7O24)2",
"formula_anonymous": "A5B10C14D48",
"energy": -620.22485022,
"energy_per_atom": -8.054868184675325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.24885022,
"band_gap": 4.3055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.894000Z",
"spacegroup": 1
},
{
"id": "mp-1211698",
"created_at": "2022-09-04T14:39:21.802975Z",
"structure_string": "Pr16 Ni36 P22\n1.0\n9.148690 -15.845996 0.000000\n9.148690 15.845996 0.000000\n0.000000 0.000000 3.951377\nPr Ni P\n16 36 22\ndirect\n0.477056 0.522944 0.500000 Pr\n0.477056 0.954111 0.500000 Pr\n0.045889 0.522944 0.500000 Pr\n0.260358 0.739642 0.500000 Pr\n0.260358 0.520716 0.500000 Pr\n0.479284 0.739642 0.500000 Pr\n0.779021 0.220979 0.000000 Pr\n0.779021 0.558043 0.000000 Pr\n0.441957 0.220979 0.000000 Pr\n0.001296 0.218981 0.000000 Pr\n0.781019 0.782314 0.000000 Pr\n0.781019 0.998704 0.000000 Pr\n0.217686 0.998704 0.000000 Pr\n0.217686 0.218981 0.000000 Pr\n0.001296 0.782314 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.709941 0.290059 0.500000 Ni\n0.709941 0.419882 0.500000 Ni\n0.580118 0.290059 0.500000 Ni\n0.076030 0.370531 0.500000 Ni\n0.629469 0.705499 0.500000 Ni\n0.629469 0.923970 0.500000 Ni\n0.294501 0.923970 0.500000 Ni\n0.294501 0.370531 0.500000 Ni\n0.076030 0.705499 0.500000 Ni\n0.401190 0.031467 0.000000 Ni\n0.968533 0.369723 0.000000 Ni\n0.968533 0.598810 0.000000 Ni\n0.630277 0.598810 0.000000 Ni\n0.630277 0.031467 0.000000 Ni\n0.401190 0.369723 0.000000 Ni\n0.184045 0.815955 0.000000 Ni\n0.184045 0.368090 0.000000 Ni\n0.631910 0.815955 0.000000 Ni\n0.405974 0.594026 0.000000 Ni\n0.405974 0.811947 0.000000 Ni\n0.188053 0.594026 0.000000 Ni\n0.073287 0.926713 0.500000 Ni\n0.073287 0.146574 0.500000 Ni\n0.853426 0.926713 0.500000 Ni\n0.498392 0.129553 0.500000 Ni\n0.870447 0.368839 0.500000 Ni\n0.870447 0.501608 0.500000 Ni\n0.631161 0.501608 0.500000 Ni\n0.631161 0.129553 0.500000 Ni\n0.498392 0.368839 0.500000 Ni\n0.616839 0.383161 0.000000 Ni\n0.616839 0.233678 0.000000 Ni\n0.766322 0.383161 0.000000 Ni\n0.854433 0.145567 0.500000 Ni\n0.854433 0.708867 0.500000 Ni\n0.291133 0.145567 0.500000 Ni\n0.333333 0.666667 0.000000 P\n0.145787 0.854213 0.500000 P\n0.145787 0.291575 0.500000 P\n0.708425 0.854213 0.500000 P\n0.116679 0.449047 0.000000 P\n0.550953 0.667633 0.000000 P\n0.550953 0.883321 0.000000 P\n0.332367 0.883321 0.000000 P\n0.332367 0.449047 0.000000 P\n0.116679 0.667633 0.000000 P\n0.548695 0.451305 0.000000 P\n0.548695 0.097390 0.000000 P\n0.902610 0.451305 0.000000 P\n0.359134 0.071286 0.500000 P\n0.928714 0.287847 0.500000 P\n0.928714 0.640866 0.500000 P\n0.712153 0.640866 0.500000 P\n0.712153 0.071286 0.500000 P\n0.359134 0.287847 0.500000 P\n0.927565 0.072435 0.500000 P\n0.927565 0.855130 0.500000 P\n0.144870 0.072435 0.500000 P\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"P"
],
"chemical_system": "Ni-P-Pr",
"density": 7.317952731784463,
"density_atomic": 0.06459141557455927,
"volume": 1145.663078316966,
"volume_molar": 9.323438271837396,
"formula_full": "Pr16 Ni36 P22",
"formula_reduced": "Pr8Ni18P11",
"formula_anonymous": "A8B11C18",
"energy": -470.7001945,
"energy_per_atom": -6.360813439189189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.7001945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6767917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.890000Z",
"spacegroup": 187
},
{
"id": "mp-505546",
"created_at": "2022-09-04T14:39:39.328751Z",
"structure_string": "Gd4 Mn4 B16\n1.0\n3.428756 0.000000 0.000000\n0.000000 5.934833 0.000000\n0.000000 0.000000 11.475779\nGd Mn B\n4 4 16\ndirect\n0.000000 0.874421 0.849655 Gd\n0.000000 0.374421 0.650345 Gd\n0.000000 0.125579 0.150345 Gd\n0.000000 0.625579 0.349655 Gd\n0.000000 0.372120 0.915873 Mn\n0.000000 0.627880 0.084127 Mn\n0.000000 0.127880 0.415873 Mn\n0.000000 0.872120 0.584127 Mn\n0.500000 0.719950 0.683516 B\n0.500000 0.524346 0.809903 B\n0.500000 0.780050 0.183516 B\n0.500000 0.611588 0.954045 B\n0.500000 0.024346 0.690097 B\n0.500000 0.975654 0.309903 B\n0.500000 0.475654 0.190097 B\n0.500000 0.639137 0.532485 B\n0.500000 0.360863 0.467515 B\n0.500000 0.111588 0.545955 B\n0.500000 0.139137 0.967515 B\n0.500000 0.388412 0.045955 B\n0.500000 0.860863 0.032485 B\n0.500000 0.888412 0.454045 B\n0.500000 0.219950 0.816484 B\n0.500000 0.280050 0.316484 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"Mn",
"B"
],
"chemical_system": "B-Gd-Mn",
"density": 7.26536118999703,
"density_atomic": 0.10277417097026335,
"volume": 233.52170855208507,
"volume_molar": 5.859585830901467,
"formula_full": "Gd4 Mn4 B16",
"formula_reduced": "GdMnB4",
"formula_anonymous": "ABC4",
"energy": -214.82565041,
"energy_per_atom": -8.951068767083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.82565041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9820757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.889000Z",
"spacegroup": 55
},
{
"id": "mp-17040",
"created_at": "2022-09-04T14:39:45.235809Z",
"structure_string": "Cs6 Mn2 F14\n1.0\n8.570845 0.000000 0.000000\n0.000000 8.570845 0.000000\n0.000000 0.000000 6.328399\nCs Mn F\n6 2 14\ndirect\n0.192960 0.692960 0.500000 Cs\n0.692960 0.807040 0.500000 Cs\n0.307040 0.192960 0.500000 Cs\n0.807040 0.307040 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.392856 0.892856 0.791292 F\n0.607144 0.107144 0.791292 F\n0.107144 0.392856 0.791292 F\n0.892856 0.607144 0.791292 F\n0.392856 0.892856 0.208708 F\n0.892856 0.607144 0.208708 F\n0.107144 0.392856 0.208708 F\n0.607144 0.107144 0.208708 F\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.847421 0.347421 0.000000 F\n0.347421 0.152579 0.000000 F\n0.652579 0.847421 0.000000 F\n0.152579 0.652579 0.000000 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"F"
],
"chemical_system": "Cs-F-Mn",
"density": 4.19094552372104,
"density_atomic": 0.04732401085341727,
"volume": 464.88029233497184,
"volume_molar": 12.725338895414316,
"formula_full": "Cs6 Mn2 F14",
"formula_reduced": "Cs3MnF7",
"formula_anonymous": "AB3C7",
"energy": -114.19361376,
"energy_per_atom": -5.1906188072727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.38961376,
"band_gap": 1.5495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999465,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.883000Z",
"spacegroup": 127
},
{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"Se",
"O"
],
"chemical_system": "C-Cd-H-O-Se",
"density": 4.9213298979513365,
"density_atomic": 0.07963854356051255,
"volume": 753.4040342464275,
"volume_molar": 7.561841905639744,
"formula_full": "Cd12 H8 C4 Se4 O32",
"formula_reduced": "Cd3H2CSeO8",
"formula_anonymous": "ABC2D3E8",
"energy": -337.33838219,
"energy_per_atom": -5.622306369833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.35438219,
"band_gap": 2.763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.882000Z",
"spacegroup": 62
}
]
}