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=total_magnetization&page=63",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=61",
"results": [
{
"id": "mp-850188",
"created_at": "2022-09-04T14:48:13.839584Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n1.810808 -5.107317 0.000000\n1.810808 5.107317 0.000000\n0.000000 0.000000 10.245645\nLi V O F\n2 2 2 8\ndirect\n0.883511 0.116489 0.561089 Li\n0.116489 0.883511 0.061089 Li\n0.809775 0.190225 0.251809 V\n0.190225 0.809775 0.751809 V\n0.699148 0.300852 0.738821 O\n0.300852 0.699148 0.238821 O\n0.677445 0.322555 0.116363 F\n0.692413 0.307587 0.382767 F\n0.944495 0.055505 0.131607 F\n0.935722 0.064278 0.378778 F\n0.064278 0.935722 0.878778 F\n0.055505 0.944495 0.631607 F\n0.307587 0.692413 0.882767 F\n0.322555 0.677445 0.616363 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.6264870063535044,
"density_atomic": 0.07387432354077325,
"volume": 189.5110415768886,
"volume_molar": 8.151872628215967,
"formula_full": "Li2 V2 O2 F8",
"formula_reduced": "LiVOF4",
"formula_anonymous": "ABCD4",
"energy": -86.70373569,
"energy_per_atom": -6.193123977857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.23373569,
"band_gap": 2.1572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.766000Z",
"spacegroup": 36
},
{
"id": "mp-1227489",
"created_at": "2022-09-04T14:47:01.295784Z",
"structure_string": "Ca2 Al24 O38\n1.0\n2.805546 -4.859348 0.000000\n2.805546 4.859348 0.000000\n0.000000 0.000000 22.067731\nCa Al O\n2 24 38\ndirect\n0.333333 0.666667 0.749131 Ca\n0.666667 0.333333 0.249131 Ca\n0.666667 0.333333 0.690852 Al\n0.333333 0.666667 0.308940 Al\n0.333333 0.666667 0.190852 Al\n0.666667 0.333333 0.808940 Al\n0.666667 0.333333 0.528423 Al\n0.333333 0.666667 0.472060 Al\n0.333333 0.666667 0.028423 Al\n0.666667 0.333333 0.972060 Al\n0.000000 0.000000 0.500335 Al\n0.000000 0.000000 0.000335 Al\n0.830907 0.661813 0.391081 Al\n0.830907 0.169093 0.391081 Al\n0.338187 0.169093 0.391081 Al\n0.167840 0.335680 0.609704 Al\n0.167840 0.832160 0.609704 Al\n0.664320 0.832160 0.609704 Al\n0.169093 0.338187 0.891081 Al\n0.169093 0.830907 0.891081 Al\n0.661813 0.830907 0.891081 Al\n0.832160 0.664320 0.109704 Al\n0.832160 0.167840 0.109704 Al\n0.335680 0.167840 0.109704 Al\n0.000000 0.000000 0.756821 Al\n0.000000 0.000000 0.256821 Al\n0.496789 0.993577 0.649421 O\n0.496789 0.503211 0.649421 O\n0.006423 0.503211 0.649421 O\n0.503467 0.006935 0.350841 O\n0.503467 0.496533 0.350841 O\n0.993065 0.496533 0.350841 O\n0.503211 0.006423 0.149421 O\n0.503211 0.496789 0.149421 O\n0.993577 0.496789 0.149421 O\n0.496533 0.993065 0.850841 O\n0.496533 0.503467 0.850841 O\n0.006935 0.503467 0.850841 O\n0.000000 0.000000 0.648642 O\n0.000000 0.000000 0.349655 O\n0.000000 0.000000 0.148642 O\n0.000000 0.000000 0.849655 O\n0.844614 0.689227 0.551850 O\n0.844614 0.155386 0.551850 O\n0.310773 0.155386 0.551850 O\n0.154771 0.309541 0.447498 O\n0.154771 0.845229 0.447498 O\n0.690459 0.845229 0.447498 O\n0.155386 0.310773 0.051850 O\n0.155386 0.844614 0.051850 O\n0.689227 0.844614 0.051850 O\n0.845229 0.690459 0.947498 O\n0.845229 0.154771 0.947498 O\n0.309541 0.154771 0.947498 O\n0.333333 0.666667 0.554559 O\n0.666667 0.333333 0.445453 O\n0.666667 0.333333 0.054559 O\n0.333333 0.666667 0.945453 O\n0.818676 0.637352 0.750552 O\n0.818676 0.181324 0.750552 O\n0.362648 0.181324 0.750552 O\n0.181324 0.362648 0.250552 O\n0.181324 0.818676 0.250552 O\n0.637352 0.818676 0.250552 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 3.6861392741752543,
"density_atomic": 0.10636454855012926,
"volume": 601.70424142624,
"volume_molar": 5.661793183996626,
"formula_full": "Ca2 Al24 O38",
"formula_reduced": "CaAl12O19",
"formula_anonymous": "AB12C19",
"energy": -501.3891259,
"energy_per_atom": -7.8342050921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.2831259,
"band_gap": 4.3451,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.479000Z",
"spacegroup": 186
},
{
"id": "mp-1222378",
"created_at": "2022-09-04T14:48:05.538143Z",
"structure_string": "Li2 Ti2 Fe2 O8\n1.0\n2.990142 5.132310 0.000000\n-2.990142 5.132310 0.000000\n0.000000 3.368333 4.884050\nLi Ti Fe O\n2 2 2 8\ndirect\n0.625951 0.625951 0.625021 Li\n0.245347 0.245347 0.249027 Li\n0.626683 0.144193 0.616449 Ti\n0.144193 0.626683 0.616449 Ti\n0.623463 0.623463 0.126411 Fe\n0.007709 0.007709 0.005097 Fe\n0.871641 0.871641 0.863800 O\n0.872420 0.872420 0.399315 O\n0.874774 0.398679 0.870540 O\n0.398679 0.874774 0.870540 O\n0.377376 0.377376 0.396108 O\n0.374867 0.374867 0.839466 O\n0.367609 0.839286 0.385888 O\n0.839286 0.367609 0.385888 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8693176489999663,
"density_atomic": 0.0933927674731024,
"volume": 149.9045416341482,
"volume_molar": 6.448187502029435,
"formula_full": "Li2 Ti2 Fe2 O8",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -112.48401003,
"energy_per_atom": -8.034572145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.47601003,
"band_gap": 1.7105,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.895000Z",
"spacegroup": 8
},
{
"id": "mp-985583",
"created_at": "2022-09-04T14:48:27.373071Z",
"structure_string": "Li12 P4 S16\n1.0\n6.213184 0.000000 0.000000\n0.000000 8.132454 0.000000\n0.000000 0.000000 13.183624\nLi P S\n12 4 16\ndirect\n0.389041 0.031720 0.332097 Li\n0.610959 0.968280 0.667903 Li\n0.889041 0.968280 0.167903 Li\n0.110959 0.031720 0.832097 Li\n0.610959 0.531720 0.667903 Li\n0.389041 0.468280 0.332097 Li\n0.110959 0.468280 0.832097 Li\n0.889041 0.531720 0.167903 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.153800 0.250000 0.089243 P\n0.846200 0.750000 0.910757 P\n0.653800 0.750000 0.410757 P\n0.346200 0.250000 0.589243 P\n0.825838 0.250000 0.101364 S\n0.174162 0.750000 0.898636 S\n0.325838 0.750000 0.398636 S\n0.674162 0.250000 0.601364 S\n0.272807 0.250000 0.940527 S\n0.727193 0.750000 0.059473 S\n0.772807 0.750000 0.559473 S\n0.227193 0.250000 0.440527 S\n0.273252 0.037602 0.152438 S\n0.726748 0.962398 0.847562 S\n0.773252 0.962398 0.347562 S\n0.226748 0.037602 0.652438 S\n0.726748 0.537602 0.847562 S\n0.273252 0.462398 0.152438 S\n0.226748 0.462398 0.652438 S\n0.773252 0.537602 0.347562 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"P",
"S"
],
"chemical_system": "Li-P-S",
"density": 1.7953448724259742,
"density_atomic": 0.048037382959179475,
"volume": 666.1478629506629,
"volume_molar": 12.536363117694004,
"formula_full": "Li12 P4 S16",
"formula_reduced": "Li3PS4",
"formula_anonymous": "AB3C4",
"energy": -148.77031655,
"energy_per_atom": -4.6490723921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.72231655,
"band_gap": 2.8091,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.429000Z",
"spacegroup": 62
},
{
"id": "mp-1369219",
"created_at": "2022-09-04T14:48:19.797192Z",
"structure_string": "Bi4 F20\n1.0\n10.281911 0.000000 0.000000\n0.000000 5.640760 0.000000\n0.000000 3.055980 7.738240\nBi F\n4 20\ndirect\n0.751923 0.118581 0.596777 Bi\n0.251923 0.881419 0.903223 Bi\n0.248077 0.881419 0.403223 Bi\n0.748077 0.118581 0.096777 Bi\n0.874862 0.409162 0.567345 F\n0.374862 0.590838 0.932655 F\n0.125138 0.590838 0.432655 F\n0.625138 0.409162 0.067345 F\n0.610130 0.367460 0.483131 F\n0.110130 0.632540 0.016869 F\n0.389870 0.632540 0.516869 F\n0.889870 0.367460 0.983131 F\n0.396425 0.128148 0.792325 F\n0.896425 0.871852 0.707675 F\n0.603575 0.871852 0.207675 F\n0.103575 0.128148 0.292325 F\n0.130579 0.174602 0.872095 F\n0.630579 0.825398 0.627905 F\n0.869421 0.825398 0.127905 F\n0.369421 0.174602 0.372095 F\n0.685811 0.116603 0.846472 F\n0.185811 0.883397 0.653528 F\n0.314189 0.883397 0.153528 F\n0.814189 0.116603 0.346472 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Bi",
"F"
],
"chemical_system": "Bi-F",
"density": 4.498726661729068,
"density_atomic": 0.05347583618980696,
"volume": 448.8008362284318,
"volume_molar": 11.261424204055517,
"formula_full": "Bi4 F20",
"formula_reduced": "BiF5",
"formula_anonymous": "AB5",
"energy": -104.78614491,
"energy_per_atom": -4.36608937125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.54614491,
"band_gap": 1.8671,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.231000Z",
"spacegroup": 14
},
{
"id": "mp-778385",
"created_at": "2022-09-04T14:47:02.273221Z",
"structure_string": "B24 H24 Se8 O72\n1.0\n8.959577 0.000000 0.000000\n0.000000 11.927754 0.000000\n0.000000 0.000000 14.270753\nB H Se O\n24 24 8 72\ndirect\n0.967162 0.148815 0.581538 B\n0.032838 0.148815 0.081538 B\n0.536672 0.146444 0.073365 B\n0.463328 0.146444 0.573365 B\n0.914146 0.245109 0.948208 B\n0.085854 0.245109 0.448208 B\n0.414146 0.254891 0.948208 B\n0.585854 0.254891 0.448208 B\n0.036672 0.353556 0.073365 B\n0.963328 0.353556 0.573365 B\n0.532838 0.351185 0.081538 B\n0.467162 0.351185 0.581538 B\n0.467162 0.648815 0.918462 B\n0.532838 0.648815 0.418462 B\n0.036672 0.646444 0.426635 B\n0.963328 0.646444 0.926635 B\n0.414146 0.745109 0.551792 B\n0.585854 0.745109 0.051792 B\n0.085854 0.754891 0.051792 B\n0.914146 0.754891 0.551792 B\n0.463328 0.853556 0.926635 B\n0.536672 0.853556 0.426635 B\n0.032838 0.851185 0.418462 B\n0.967162 0.851185 0.918462 B\n0.062525 0.985809 0.088373 H\n0.937475 0.985809 0.588373 H\n0.561633 0.019144 0.421016 H\n0.438367 0.019144 0.921016 H\n0.294103 0.202436 0.702669 H\n0.705897 0.202436 0.202669 H\n0.205897 0.297564 0.202669 H\n0.794103 0.297564 0.702669 H\n0.061633 0.480856 0.421016 H\n0.938367 0.480856 0.921016 H\n0.562525 0.514191 0.088373 H\n0.437475 0.514191 0.588373 H\n0.437475 0.485809 0.911627 H\n0.562525 0.485809 0.411627 H\n0.061633 0.519144 0.078984 H\n0.938367 0.519144 0.578984 H\n0.794103 0.702436 0.797331 H\n0.205897 0.702436 0.297331 H\n0.294103 0.797564 0.797331 H\n0.705897 0.797564 0.297331 H\n0.438367 0.980856 0.578984 H\n0.561633 0.980856 0.078984 H\n0.062525 0.014191 0.411627 H\n0.937475 0.014191 0.911627 H\n0.340470 0.225925 0.323416 Se\n0.659530 0.225925 0.823416 Se\n0.159530 0.274075 0.823416 Se\n0.840470 0.274075 0.323416 Se\n0.159530 0.725925 0.676584 Se\n0.840470 0.725925 0.176584 Se\n0.340470 0.774075 0.176584 Se\n0.659530 0.774075 0.676584 Se\n0.413394 0.050773 0.612280 O\n0.586606 0.050773 0.112280 O\n0.086370 0.055352 0.122113 O\n0.913630 0.055352 0.622113 O\n0.327103 0.100282 0.284358 O\n0.672897 0.100282 0.784358 O\n0.942868 0.147177 0.002517 O\n0.057132 0.147177 0.502517 O\n0.541784 0.150250 0.489633 O\n0.458216 0.150250 0.989633 O\n0.789640 0.171240 0.243444 O\n0.210360 0.171240 0.743444 O\n0.017179 0.229261 0.348867 O\n0.982821 0.229261 0.848867 O\n0.252976 0.254124 0.428071 O\n0.747024 0.254124 0.928071 O\n0.427590 0.246230 0.620736 O\n0.572410 0.246230 0.120736 O\n0.072410 0.253770 0.120736 O\n0.927590 0.253770 0.620736 O\n0.752976 0.245876 0.428071 O\n0.247024 0.245876 0.928071 O\n0.482821 0.270739 0.848867 O\n0.517179 0.270739 0.348867 O\n0.289640 0.328760 0.243444 O\n0.710360 0.328760 0.743444 O\n0.041784 0.349750 0.489633 O\n0.958216 0.349750 0.989633 O\n0.557132 0.352823 0.502517 O\n0.442868 0.352823 0.002517 O\n0.827103 0.399718 0.284358 O\n0.172897 0.399718 0.784358 O\n0.586370 0.444648 0.122113 O\n0.413630 0.444648 0.622113 O\n0.086606 0.449227 0.112280 O\n0.913394 0.449227 0.612280 O\n0.086606 0.550773 0.387720 O\n0.913394 0.550773 0.887720 O\n0.586370 0.555352 0.377887 O\n0.413630 0.555352 0.877887 O\n0.827103 0.600282 0.215642 O\n0.172897 0.600282 0.715642 O\n0.442868 0.647177 0.497483 O\n0.557132 0.647177 0.997483 O\n0.041784 0.650250 0.010367 O\n0.958216 0.650250 0.510367 O\n0.289640 0.671240 0.256556 O\n0.710360 0.671240 0.756556 O\n0.482821 0.729261 0.651133 O\n0.517179 0.729261 0.151133 O\n0.247024 0.754124 0.571929 O\n0.752976 0.754124 0.071929 O\n0.927590 0.746230 0.879264 O\n0.072410 0.746230 0.379264 O\n0.427590 0.753770 0.879264 O\n0.572410 0.753770 0.379264 O\n0.252976 0.745876 0.071929 O\n0.747024 0.745876 0.571929 O\n0.017179 0.770739 0.151133 O\n0.982821 0.770739 0.651133 O\n0.210360 0.828760 0.756556 O\n0.789640 0.828760 0.256556 O\n0.458216 0.849750 0.510367 O\n0.541784 0.849750 0.010367 O\n0.057132 0.852823 0.997483 O\n0.942868 0.852823 0.497483 O\n0.327103 0.899718 0.215642 O\n0.672897 0.899718 0.715642 O\n0.086370 0.944648 0.377887 O\n0.913630 0.944648 0.877887 O\n0.413394 0.949227 0.887720 O\n0.586606 0.949227 0.387720 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"B",
"H",
"Se",
"O"
],
"chemical_system": "B-H-O-Se",
"density": 2.2509078608061976,
"density_atomic": 0.08392993764903936,
"volume": 1525.0815571345186,
"volume_molar": 7.175199849643791,
"formula_full": "B24 H24 Se8 O72",
"formula_reduced": "B3H3SeO9",
"formula_anonymous": "AB3C3D9",
"energy": -868.88550511,
"energy_per_atom": -6.788168008671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -819.42150511,
"band_gap": 3.2394,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.861000Z",
"spacegroup": 60
},
{
"id": "mp-1519274",
"created_at": "2022-09-04T14:47:03.730224Z",
"structure_string": "K1 Pr1 Sm1 Sb1 O6\n1.0\n0.000000 -4.233494 -4.233494\n4.233494 0.000000 -4.233494\n4.233494 -4.233494 0.000000\nK Pr Sm Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sb\n0.765384 0.234616 0.234616 O\n0.234616 0.765384 0.765384 O\n0.765384 0.234616 0.765384 O\n0.234616 0.765384 0.234616 O\n0.765384 0.765384 0.234616 O\n0.234616 0.234616 0.765384 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Sm",
"Sb",
"O"
],
"chemical_system": "K-O-Pr-Sb-Sm",
"density": 5.997907545355827,
"density_atomic": 0.0658981402894468,
"volume": 151.74935068086347,
"volume_molar": 9.138559500387617,
"formula_full": "K1 Pr1 Sm1 Sb1 O6",
"formula_reduced": "KPrSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.98106964,
"energy_per_atom": -7.198106964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.85906964,
"band_gap": 3.0569,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.574000Z",
"spacegroup": 216
},
{
"id": "mp-1265911",
"created_at": "2022-09-04T14:40:09.433307Z",
"structure_string": "Na20 Zr12 Si14 P4 O72\n1.0\n7.963164 -0.037055 4.842241\n2.683691 7.517567 4.849916\n-0.169992 -0.089932 28.229476\nNa Zr Si P O\n20 12 14 4 72\ndirect\n0.389862 0.748169 0.050778 Na\n0.278648 0.452926 0.231853 Na\n0.752006 0.121582 0.135417 Na\n0.248412 0.888222 0.213055 Na\n0.666847 0.242744 0.302183 Na\n0.768606 0.560614 0.094310 Na\n0.358387 0.747901 0.364966 Na\n0.995687 0.954578 0.018243 Na\n0.752116 0.097019 0.450502 Na\n0.521224 0.488679 0.492699 Na\n0.249537 0.861169 0.526705 Na\n0.605094 0.252799 0.627283 Na\n0.922811 0.708361 0.409331 Na\n0.387178 0.742011 0.705962 Na\n0.750193 0.126235 0.802409 Na\n0.308274 0.462460 0.890623 Na\n0.251999 0.891960 0.873557 Na\n0.627625 0.253009 0.973224 Na\n0.841234 0.586913 0.747160 Na\n0.009596 0.011514 0.660458 Na\n0.150327 0.150062 0.045711 Zr\n0.360583 0.354093 0.116152 Zr\n0.145323 0.141126 0.382037 Zr\n0.351470 0.352625 0.452958 Zr\n0.645205 0.648550 0.217477 Zr\n0.150303 0.149972 0.711020 Zr\n0.856009 0.844409 0.284001 Zr\n0.352826 0.356898 0.784726 Zr\n0.648210 0.643938 0.550691 Zr\n0.853829 0.846039 0.616437 Zr\n0.648295 0.647792 0.883136 Zr\n0.858496 0.844136 0.950245 Zr\n0.044407 0.748902 0.156502 Si\n0.465211 0.034078 0.249087 Si\n0.757212 0.444177 0.012247 Si\n0.248459 0.542190 0.322643 Si\n0.545529 0.959154 0.083390 Si\n0.052930 0.738667 0.487817 Si\n0.466474 0.042535 0.583920 Si\n0.750066 0.452572 0.347551 Si\n0.247298 0.552035 0.654532 Si\n0.536875 0.958817 0.417284 Si\n0.046094 0.753117 0.821532 Si\n0.456833 0.030196 0.916477 Si\n0.750204 0.445343 0.679553 Si\n0.251585 0.551604 0.985742 Si\n0.962590 0.250078 0.175967 P\n0.952364 0.243241 0.514500 P\n0.545522 0.957927 0.749281 P\n0.957148 0.249840 0.844065 P\n0.144745 0.258182 0.159276 O\n0.299270 0.515406 0.039538 O\n0.068214 0.921253 0.095599 O\n0.532967 0.134428 0.087403 O\n0.215533 0.573790 0.143627 O\n0.049226 0.766226 0.210529 O\n0.312828 0.057873 0.311243 O\n0.425302 0.214680 0.193351 O\n0.585123 0.438964 0.073741 O\n0.209020 0.368347 0.337901 O\n0.079288 0.725365 0.311320 O\n0.365601 0.999169 0.074589 O\n0.661550 0.997503 0.245517 O\n0.115676 0.286111 0.498082 O\n0.919534 0.257467 0.023903 O\n0.801287 0.615754 0.997951 O\n0.423209 0.552217 0.262061 O\n0.272654 0.524791 0.379259 O\n0.569367 0.779743 0.140867 O\n0.064975 0.910908 0.427324 O\n0.720426 0.927234 0.024145 O\n0.517305 0.132775 0.424743 O\n0.238157 0.573491 0.479438 O\n0.014171 0.786150 0.543047 O\n0.960931 0.235210 0.123512 O\n0.806317 0.420534 0.185975 O\n0.466156 0.862633 0.245675 O\n0.284451 0.055618 0.642029 O\n0.934989 0.090022 0.232961 O\n0.448868 0.209279 0.523995 O\n0.710147 0.478517 0.292988 O\n0.574080 0.436515 0.407870 O\n0.218126 0.367978 0.672845 O\n0.064112 0.724354 0.650107 O\n0.854529 0.737057 0.172686 O\n0.346288 0.982331 0.420730 O\n0.626154 0.028053 0.597576 O\n0.139205 0.255007 0.829395 O\n0.915324 0.271332 0.361023 O\n0.781036 0.630707 0.332419 O\n0.409359 0.577575 0.590676 O\n0.294784 0.526054 0.707520 O\n0.584973 0.775743 0.472721 O\n0.075717 0.918986 0.759503 O\n0.703186 0.940853 0.356012 O\n0.512787 0.120442 0.759949 O\n0.214102 0.572271 0.812133 O\n0.048333 0.781113 0.874117 O\n0.971135 0.197904 0.466008 O\n0.775589 0.400291 0.525580 O\n0.515974 0.856292 0.577165 O\n0.293708 0.045907 0.978041 O\n0.943711 0.080064 0.573723 O\n0.427619 0.215120 0.860781 O\n0.709989 0.463137 0.626756 O\n0.583257 0.420007 0.742051 O\n0.206545 0.382840 0.998121 O\n0.086971 0.740178 0.974702 O\n0.882331 0.696634 0.500996 O\n0.382231 0.984844 0.739782 O\n0.646853 0.985112 0.920228 O\n0.922730 0.268431 0.690872 O\n0.773021 0.628093 0.667080 O\n0.425416 0.558529 0.923589 O\n0.575599 0.784464 0.802221 O\n0.716039 0.938299 0.694392 O\n0.967285 0.216641 0.793626 O\n0.806500 0.429088 0.847528 O\n0.467177 0.868855 0.905104 O\n0.916534 0.100820 0.904085 O\n0.710407 0.478801 0.957834 O\n0.855877 0.739061 0.839025 O\n",
"nsites": 122,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.1463949394716724,
"density_atomic": 0.0717120191501029,
"volume": 1701.2489879086738,
"volume_molar": 8.397672846716043,
"formula_full": "Na20 Zr12 Si14 P4 O72",
"formula_reduced": "Na10Zr6Si7(PO18)2",
"formula_anonymous": "A2B6C7D10E36",
"energy": -964.88711128,
"energy_per_atom": -7.908910748196721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -915.42311128,
"band_gap": 4.1922,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.926000Z",
"spacegroup": 1
},
{
"id": "mp-1110732",
"created_at": "2022-09-04T14:47:06.659355Z",
"structure_string": "Rb3 Dy1 Cl6\n1.0\n0.000000 5.753262 5.753262\n5.753262 0.000000 5.753262\n5.753262 5.753262 0.000000\nRb Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.770975 0.229025 0.229025 Cl\n0.229025 0.229025 0.770975 Cl\n0.229025 0.770975 0.770975 Cl\n0.229025 0.770975 0.229025 Cl\n0.770975 0.229025 0.770975 Cl\n0.770975 0.770975 0.229025 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Dy",
"Cl"
],
"chemical_system": "Cl-Dy-Rb",
"density": 2.753806887506863,
"density_atomic": 0.026255938617904373,
"volume": 380.8662164216376,
"volume_molar": 22.936299660197253,
"formula_full": "Rb3 Dy1 Cl6",
"formula_reduced": "Rb3DyCl6",
"formula_anonymous": "AB3C6",
"energy": -43.13480518,
"energy_per_atom": -4.313480518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.45080518,
"band_gap": 4.6897,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.545000Z",
"spacegroup": 225
},
{
"id": "mp-1020161",
"created_at": "2022-09-04T14:46:58.291545Z",
"structure_string": "Na12 Al8 P12 O48\n1.0\n-5.855549 5.855549 5.855549\n5.855549 -5.855549 5.855549\n5.855549 5.855549 -5.855549\nNa Al P O\n12 8 12 48\ndirect\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.750000 0.125000 0.375000 Na\n0.250000 0.375000 0.125000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.250000 0.875000 0.625000 Na\n0.750000 0.625000 0.875000 Na\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.375000 0.625000 0.750000 P\n0.125000 0.875000 0.250000 P\n0.625000 0.750000 0.375000 P\n0.875000 0.250000 0.125000 P\n0.750000 0.375000 0.625000 P\n0.250000 0.125000 0.875000 P\n0.625000 0.375000 0.250000 P\n0.875000 0.125000 0.750000 P\n0.375000 0.250000 0.625000 P\n0.125000 0.750000 0.875000 P\n0.250000 0.625000 0.375000 P\n0.750000 0.875000 0.125000 P\n0.086018 0.889637 0.388966 O\n0.000672 0.697052 0.111034 O\n0.499328 0.610363 0.696381 O\n0.413982 0.802948 0.803619 O\n0.889637 0.388966 0.086018 O\n0.697052 0.111034 0.000672 O\n0.610363 0.696381 0.499328 O\n0.802948 0.803619 0.413982 O\n0.388966 0.086018 0.889637 O\n0.111034 0.000672 0.697052 O\n0.696381 0.499328 0.610363 O\n0.803619 0.413982 0.802948 O\n0.913982 0.110363 0.611034 O\n0.999328 0.302948 0.888966 O\n0.500672 0.389637 0.303619 O\n0.586018 0.197052 0.196381 O\n0.110363 0.611034 0.913982 O\n0.302948 0.888966 0.999328 O\n0.389637 0.303619 0.500672 O\n0.197052 0.196381 0.586018 O\n0.611034 0.913982 0.110363 O\n0.888966 0.999328 0.302948 O\n0.303619 0.500672 0.389637 O\n0.196381 0.586018 0.197052 O\n0.586018 0.888966 0.389637 O\n0.500672 0.611034 0.197052 O\n0.999328 0.196381 0.110363 O\n0.913982 0.303619 0.302948 O\n0.389637 0.586018 0.888966 O\n0.197052 0.500672 0.611034 O\n0.110363 0.999328 0.196381 O\n0.302948 0.913982 0.303619 O\n0.888966 0.389637 0.586018 O\n0.611034 0.197052 0.500672 O\n0.196381 0.110363 0.999328 O\n0.303619 0.302948 0.913982 O\n0.413982 0.111034 0.610363 O\n0.499328 0.388966 0.802948 O\n0.000672 0.803619 0.889637 O\n0.086018 0.696381 0.697052 O\n0.610363 0.413982 0.111034 O\n0.802948 0.499328 0.388966 O\n0.889637 0.000672 0.803619 O\n0.697052 0.086018 0.696381 O\n0.111034 0.610363 0.413982 O\n0.388966 0.802948 0.499328 O\n0.803619 0.889637 0.000672 O\n0.696381 0.697052 0.086018 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Al",
"P",
"O"
],
"chemical_system": "Al-Na-O-P",
"density": 3.3732066484763172,
"density_atomic": 0.09961554996375081,
"volume": 803.087470069796,
"volume_molar": 6.045382234190748,
"formula_full": "Na12 Al8 P12 O48",
"formula_reduced": "Na3Al2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -576.78172328,
"energy_per_atom": -7.209771541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.80572328,
"band_gap": 5.238899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.961000Z",
"spacegroup": 230
},
{
"id": "mp-13109",
"created_at": "2022-09-04T14:48:31.676527Z",
"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Sr",
"density": 7.493388153819448,
"density_atomic": 0.07183231486349594,
"volume": 139.2131106870655,
"volume_molar": 8.383609481949687,
"formula_full": "Sr2 Hf2 O6",
"formula_reduced": "SrHfO3",
"formula_anonymous": "ABC3",
"energy": -91.08384599,
"energy_per_atom": -9.108384599,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.96184599,
"band_gap": 4.015599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.468000Z",
"spacegroup": 74
},
{
"id": "mp-1233394",
"created_at": "2022-09-04T14:41:02.521987Z",
"structure_string": "Mg1 Ta2 Te4 Br10 O1\n1.0\n8.212992 -0.113493 -0.407603\n2.660226 8.585219 -0.309469\n0.108809 1.000814 10.269478\nMg Ta Te Br O\n1 2 4 10 1\ndirect\n0.752094 0.126344 0.164360 Mg\n0.470463 0.377695 0.374266 Ta\n0.531674 0.629787 0.648176 Ta\n0.902257 0.847616 0.037011 Te\n0.989558 0.231957 0.013862 Te\n0.185999 0.939699 0.123559 Te\n0.842513 0.088607 0.828399 Te\n0.433545 0.190876 0.162168 Br\n0.598872 0.513582 0.199635 Br\n0.177323 0.537886 0.308691 Br\n0.788211 0.174653 0.403258 Br\n0.694796 0.757275 0.499157 Br\n0.380540 0.186456 0.513705 Br\n0.250904 0.805233 0.570526 Br\n0.832952 0.423380 0.709680 Br\n0.410180 0.465732 0.797215 Br\n0.570944 0.796849 0.829040 Br\n0.512178 0.492082 0.504785 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Mg",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Ta-Te",
"density": 3.898571033951102,
"density_atomic": 0.024689732897694005,
"volume": 729.0479842202417,
"volume_molar": 24.391275454269746,
"formula_full": "Mg1 Ta2 Te4 Br10 O1",
"formula_reduced": "MgTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.14166965,
"energy_per_atom": -4.507870536111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.11466965,
"band_gap": 0.9381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.465000Z",
"spacegroup": 1
}
]
}