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=is_gap_direct&page=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=107",
"results": [
{
"id": "mp-632802",
"created_at": "2022-09-04T14:46:26.833239Z",
"structure_string": "Ba2 Ca1 Tl1 Cu2 O7\n1.0\n3.840502 0.000000 0.000000\n0.000000 3.840502 0.000000\n0.000000 0.000000 13.048748\nBa Ca Tl Cu O\n2 1 1 2 7\ndirect\n0.000000 0.000000 0.708097 Ba\n0.000000 0.000000 0.291903 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.868379 Cu\n0.500000 0.500000 0.131621 Cu\n0.500000 0.000000 0.879973 O\n0.000000 0.500000 0.879973 O\n0.500000 0.000000 0.120027 O\n0.000000 0.500000 0.120027 O\n0.500000 0.500000 0.660060 O\n0.500000 0.500000 0.339940 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 6.541687864051921,
"density_atomic": 0.06754582602022337,
"volume": 192.46192941822596,
"volume_molar": 8.915637153059551,
"formula_full": "Ba2 Ca1 Tl1 Cu2 O7",
"formula_reduced": "Ba2CaTlCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -76.76429719,
"energy_per_atom": -5.9049459376923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.95529719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0282595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.919000Z",
"spacegroup": 123
},
{
"id": "mp-1186217",
"created_at": "2022-09-04T14:46:26.838112Z",
"structure_string": "Nb1 As3\n1.0\n-1.989616 1.989616 4.567717\n1.989616 -1.989616 4.567717\n1.989616 1.989616 -4.567717\nNb As\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"As"
],
"chemical_system": "As-Nb",
"density": 7.293386085533329,
"density_atomic": 0.05530473068319958,
"volume": 72.32654332796736,
"volume_molar": 10.889015615131456,
"formula_full": "Nb1 As3",
"formula_reduced": "NbAs3",
"formula_anonymous": "AB3",
"energy": -23.40423527,
"energy_per_atom": -5.8510588175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.40423527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.001000Z",
"spacegroup": 139
},
{
"id": "mp-1111098",
"created_at": "2022-09-04T14:46:26.842436Z",
"structure_string": "Na1 Li2 Mo1 F6\n1.0\n5.969916 0.000000 0.000000\n2.984958 5.170099 0.000000\n2.984958 1.723366 4.874416\nNa Li Mo F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mo\n0.243212 0.756788 0.243212 F\n0.756788 0.756788 0.243212 F\n0.756788 0.243212 0.756788 F\n0.756788 0.243212 0.243212 F\n0.243212 0.756788 0.756788 F\n0.243212 0.243212 0.756788 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Mo",
"F"
],
"chemical_system": "F-Li-Mo-Na",
"density": 2.7240083438060374,
"density_atomic": 0.06646765081182732,
"volume": 150.44912642257233,
"volume_molar": 9.060258165357657,
"formula_full": "Na1 Li2 Mo1 F6",
"formula_reduced": "NaLi2MoF6",
"formula_anonymous": "ABC2D6",
"energy": -54.26133965,
"energy_per_atom": -5.426133965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.28733964999999,
"band_gap": 2.4654,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.568000Z",
"spacegroup": 225
},
{
"id": "mp-504831",
"created_at": "2022-09-04T14:46:26.851872Z",
"structure_string": "La6 Re2 O16\n1.0\n6.327811 0.000000 0.000000\n0.000000 7.608538 0.000000\n0.000000 2.624549 7.151120\nLa Re O\n6 2 16\ndirect\n0.750000 0.107637 0.658778 La\n0.250000 0.892363 0.341222 La\n0.250000 0.400178 0.397133 La\n0.750000 0.599822 0.602867 La\n0.250000 0.333329 0.891745 La\n0.750000 0.666671 0.108255 La\n0.250000 0.815924 0.821524 Re\n0.750000 0.184076 0.178476 Re\n0.999306 0.334754 0.663568 O\n0.499306 0.665246 0.336432 O\n0.000694 0.665246 0.336432 O\n0.500694 0.334754 0.663568 O\n0.951857 0.805226 0.805512 O\n0.451857 0.194774 0.194488 O\n0.048143 0.194774 0.194488 O\n0.548143 0.805226 0.805512 O\n0.750000 0.970863 0.404266 O\n0.250000 0.029137 0.595734 O\n0.750000 0.340817 0.335403 O\n0.250000 0.659183 0.664597 O\n0.750000 0.411925 0.968478 O\n0.250000 0.588075 0.031522 O\n0.750000 0.039499 0.027193 O\n0.250000 0.960501 0.972807 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Re",
"O"
],
"chemical_system": "La-O-Re",
"density": 7.050490534122556,
"density_atomic": 0.06970797436098647,
"volume": 344.29346455707804,
"volume_molar": 8.63909877629498,
"formula_full": "La6 Re2 O16",
"formula_reduced": "La3ReO8",
"formula_anonymous": "AB3C8",
"energy": -212.87760910000003,
"energy_per_atom": -8.869900379166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.8856091,
"band_gap": 1.8714000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.002000Z",
"spacegroup": 11
},
{
"id": "mp-3501",
"created_at": "2022-09-04T14:46:26.854989Z",
"structure_string": "Er2 Fe8 Ge4\n1.0\n7.204362 0.000000 0.000000\n0.000000 7.204362 0.000000\n0.000000 0.000000 3.876092\nEr Fe Ge\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.407774 0.855732 0.500000 Fe\n0.855732 0.407774 0.500000 Fe\n0.644268 0.907774 0.000000 Fe\n0.355732 0.092226 0.000000 Fe\n0.907774 0.644268 0.000000 Fe\n0.144268 0.592226 0.500000 Fe\n0.592226 0.144268 0.500000 Fe\n0.092226 0.355732 0.000000 Fe\n0.214967 0.785033 0.000000 Ge\n0.714967 0.714967 0.500000 Ge\n0.785033 0.214967 0.000000 Ge\n0.285033 0.285033 0.500000 Ge\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Fe",
"Ge"
],
"chemical_system": "Er-Fe-Ge",
"density": 8.846940720812249,
"density_atomic": 0.06958937009914402,
"volume": 201.1801512221506,
"volume_molar": 8.653822776984835,
"formula_full": "Er2 Fe8 Ge4",
"formula_reduced": "Er(Fe2Ge)2",
"formula_anonymous": "AB2C4",
"energy": -99.53028912,
"energy_per_atom": -7.1093063657142865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.53028912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3963967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.052000Z",
"spacegroup": 136
},
{
"id": "mp-759770",
"created_at": "2022-09-04T14:46:26.860309Z",
"structure_string": "Li14 Co2 O6 F6\n1.0\n-2.620165 -1.635843 4.789863\n5.576736 4.232245 4.767320\n-2.364115 5.251368 -0.123654\nLi Co O F\n14 2 6 6\ndirect\n0.330561 0.448003 0.952520 Li\n0.830501 0.947839 0.452668 Li\n0.846430 0.295478 0.070942 Li\n0.346406 0.795591 0.571096 Li\n0.966058 0.347063 0.666173 Li\n0.465728 0.846653 0.166304 Li\n0.080826 0.681498 0.320070 Li\n0.580919 0.181273 0.820141 Li\n0.184505 0.701756 0.921998 Li\n0.685089 0.201525 0.422228 Li\n0.669716 0.558275 0.102811 Li\n0.169434 0.058115 0.602747 Li\n0.831052 0.617994 0.712650 Li\n0.331312 0.117947 0.212634 Li\n0.927901 0.986892 0.018124 Co\n0.427598 0.487041 0.517762 Co\n0.365632 0.592616 0.189561 O\n0.865466 0.092169 0.689906 O\n0.161958 0.586949 0.658542 O\n0.662195 0.087054 0.158546 O\n0.652057 0.426748 0.811342 O\n0.152079 0.926727 0.311780 O\n0.153284 0.267846 0.985357 F\n0.653133 0.767768 0.485813 F\n0.829853 0.396959 0.334164 F\n0.329581 0.896960 0.834398 F\n0.873266 0.725402 0.009394 F\n0.373357 0.225299 0.508835 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.590242919097757,
"density_atomic": 0.10276203490412603,
"volume": 272.4741683650307,
"volume_molar": 5.860277840564836,
"formula_full": "Li14 Co2 O6 F6",
"formula_reduced": "Li7Co(OF)3",
"formula_anonymous": "AB3C3D7",
"energy": -147.56936707999998,
"energy_per_atom": -5.2703345385714275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.39936708,
"band_gap": 2.0037000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.163000Z",
"spacegroup": 1
},
{
"id": "mp-1190451",
"created_at": "2022-09-04T14:46:26.874162Z",
"structure_string": "K6 Zn4 Cl14\n1.0\n7.063038 0.000000 0.000000\n-0.115781 10.938111 0.000000\n-3.326747 -5.308712 9.094985\nK Zn Cl\n6 4 14\ndirect\n0.611824 0.091896 0.216886 K\n0.388176 0.908104 0.783114 K\n0.092424 0.812275 0.221275 K\n0.907576 0.187725 0.778725 K\n0.868859 0.589469 0.714151 K\n0.131141 0.410531 0.285849 K\n0.495691 0.662670 0.993487 Zn\n0.504309 0.337330 0.006513 Zn\n0.358729 0.271148 0.564821 Zn\n0.641271 0.728852 0.435179 Zn\n0.331320 0.170124 0.701145 Cl\n0.668680 0.829876 0.298855 Cl\n0.307065 0.499863 0.656632 Cl\n0.692935 0.500137 0.343368 Cl\n0.722346 0.803061 0.971318 Cl\n0.277654 0.196939 0.028682 Cl\n0.726014 0.496482 0.989211 Cl\n0.273986 0.503518 0.010789 Cl\n0.252373 0.805506 0.983417 Cl\n0.747627 0.194494 0.016583 Cl\n0.678717 0.269198 0.550622 Cl\n0.321283 0.730802 0.449378 Cl\n0.135127 0.140250 0.327743 Cl\n0.864873 0.859750 0.672257 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Zn",
"Cl"
],
"chemical_system": "Cl-K-Zn",
"density": 2.3457051607057737,
"density_atomic": 0.03415665911574474,
"volume": 702.644831822473,
"volume_molar": 17.630942006339414,
"formula_full": "K6 Zn4 Cl14",
"formula_reduced": "K3Zn2Cl7",
"formula_anonymous": "A2B3C7",
"energy": -83.67811362,
"energy_per_atom": -3.4865880675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.08211362,
"band_gap": 3.6459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.391000Z",
"spacegroup": 2
},
{
"id": "mp-569410",
"created_at": "2022-09-04T14:46:26.881162Z",
"structure_string": "P3 Cl15\n1.0\n4.338565 7.644237 0.000000\n-4.338565 7.644237 0.000000\n0.000000 5.062618 7.730552\nP Cl\n3 15\ndirect\n0.260149 0.260149 0.223805 P\n0.739851 0.739851 0.776195 P\n0.500000 0.500000 0.500000 P\n0.338717 0.338717 0.574201 Cl\n0.639511 0.286847 0.691527 Cl\n0.148220 0.148220 0.471169 Cl\n0.533301 0.161123 0.166995 Cl\n0.661283 0.661283 0.425799 Cl\n0.713153 0.360489 0.308473 Cl\n0.286847 0.639511 0.691527 Cl\n0.804833 0.804833 0.910676 Cl\n0.466699 0.838877 0.833005 Cl\n0.195167 0.195167 0.089324 Cl\n0.851780 0.851780 0.528831 Cl\n0.360489 0.713153 0.308473 Cl\n0.161123 0.533301 0.166995 Cl\n0.000000 0.000000 0.000000 Cl\n0.838877 0.466699 0.833005 Cl\n",
"nsites": 18,
"nelements": 2,
"elements": [
"P",
"Cl"
],
"chemical_system": "Cl-P",
"density": 2.0230712211153663,
"density_atomic": 0.035103607651889746,
"volume": 512.7678094656177,
"volume_molar": 17.1553329211045,
"formula_full": "P3 Cl15",
"formula_reduced": "PCl5",
"formula_anonymous": "AB5",
"energy": -63.41038983,
"energy_per_atom": -3.522799435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.20038983,
"band_gap": 1.7516,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.539000Z",
"spacegroup": 12
},
{
"id": "mp-752861",
"created_at": "2022-09-04T14:46:27.158921Z",
"structure_string": "Li5 Co5 O9 F1\n1.0\n5.013700 0.000000 0.000000\n0.956371 5.033763 0.000000\n2.369643 2.075606 7.153447\nLi Co O F\n5 5 9 1\ndirect\n0.693019 0.495765 0.094454 Li\n0.110400 0.498420 0.304137 Li\n0.487570 0.497345 0.508352 Li\n0.903848 0.502599 0.694459 Li\n0.301790 0.509255 0.895929 Li\n0.383035 0.002687 0.199591 Co\n0.817676 0.015297 0.403219 Co\n0.206329 0.007315 0.599889 Co\n0.600569 0.004260 0.800808 Co\n0.008229 0.009942 0.987404 Co\n0.026162 0.225363 0.144728 O\n0.325509 0.762385 0.049357 O\n0.459066 0.214261 0.360822 O\n0.874745 0.239571 0.551164 O\n0.134972 0.763377 0.452801 O\n0.269941 0.238472 0.750017 O\n0.544163 0.788874 0.652976 O\n0.661117 0.215431 0.950141 O\n0.949371 0.789436 0.841621 O\n0.742487 0.719945 0.258133 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.528651463394658,
"density_atomic": 0.11078055171570347,
"volume": 180.53710412389054,
"volume_molar": 5.436099267184227,
"formula_full": "Li5 Co5 O9 F1",
"formula_reduced": "Li5Co5O9F",
"formula_anonymous": "AB5C5D9",
"energy": -126.23747133,
"energy_per_atom": -6.3118735665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.40247133,
"band_gap": 0.5529000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.229000Z",
"spacegroup": 1
},
{
"id": "mp-1393719",
"created_at": "2022-09-04T14:46:26.877402Z",
"structure_string": "Ca2 Fe4 S8\n1.0\n-3.552836 3.552836 5.240263\n3.552836 -3.552836 5.240263\n3.552836 3.552836 -5.240263\nCa Fe S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Fe\n0.375000 0.125000 0.250000 Fe\n0.875000 0.625000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.692957 0.903903 0.789054 S\n0.096097 0.885151 0.789054 S\n0.096097 0.307043 0.210946 S\n0.057043 0.346097 0.710946 S\n0.635151 0.346097 0.289054 S\n0.653903 0.364849 0.710946 S\n0.114849 0.903903 0.210946 S\n0.653903 0.942957 0.289054 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"S"
],
"chemical_system": "Ca-Fe-S",
"density": 3.5149338392081546,
"density_atomic": 0.05291327454532977,
"volume": 264.58388977621246,
"volume_molar": 11.381153050433403,
"formula_full": "Ca2 Fe4 S8",
"formula_reduced": "Ca(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -84.75434781,
"energy_per_atom": -6.053881986428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.73034781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5195482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.758000Z",
"spacegroup": 141
},
{
"id": "mp-1210809",
"created_at": "2022-09-04T14:46:26.898865Z",
"structure_string": "Na24 Nd8 As16 O64\n1.0\n5.623107 0.000000 0.000000\n0.000000 14.327206 0.000000\n0.000000 0.000000 19.547932\nNa Nd As O\n24 8 16 64\ndirect\n0.021034 0.783539 0.506099 Na\n0.978966 0.216461 0.006099 Na\n0.978966 0.283539 0.506099 Na\n0.021034 0.716461 0.006099 Na\n0.017318 0.047970 0.852876 Na\n0.982682 0.952030 0.352876 Na\n0.982682 0.547970 0.852876 Na\n0.017318 0.452030 0.352876 Na\n0.011804 0.137876 0.673046 Na\n0.988196 0.862124 0.173046 Na\n0.988196 0.637876 0.673046 Na\n0.011804 0.362124 0.173046 Na\n0.531814 0.202306 0.768053 Na\n0.468186 0.797694 0.268053 Na\n0.468186 0.702306 0.768053 Na\n0.531814 0.297694 0.268053 Na\n0.457158 0.032517 0.612319 Na\n0.542842 0.967483 0.112319 Na\n0.542842 0.532517 0.612319 Na\n0.457158 0.467483 0.112319 Na\n0.506277 0.114903 0.948119 Na\n0.493723 0.885097 0.448119 Na\n0.493723 0.614903 0.948119 Na\n0.506277 0.385097 0.448119 Na\n0.072998 0.388630 0.696252 Nd\n0.927002 0.611370 0.196252 Nd\n0.927002 0.888630 0.696252 Nd\n0.072998 0.111370 0.196252 Nd\n0.439773 0.361882 0.927048 Nd\n0.560227 0.638118 0.427048 Nd\n0.560227 0.861882 0.927048 Nd\n0.439773 0.138118 0.427048 Nd\n0.034639 0.524783 0.519090 As\n0.965361 0.475217 0.019090 As\n0.965361 0.024783 0.519090 As\n0.034639 0.975217 0.019090 As\n0.013187 0.775358 0.847039 As\n0.986813 0.224642 0.347039 As\n0.986813 0.275358 0.847039 As\n0.013187 0.724642 0.347039 As\n0.524984 0.475761 0.775832 As\n0.475016 0.524239 0.275832 As\n0.475016 0.975761 0.775832 As\n0.524984 0.024239 0.275832 As\n0.541763 0.273806 0.603978 As\n0.458237 0.726194 0.103978 As\n0.458237 0.773806 0.603978 As\n0.541763 0.226194 0.103978 As\n0.417265 0.187672 0.652663 O\n0.582735 0.812328 0.152663 O\n0.582735 0.687672 0.652663 O\n0.417265 0.312328 0.152663 O\n0.296524 0.533127 0.734607 O\n0.703476 0.466873 0.234607 O\n0.703476 0.033127 0.734607 O\n0.296524 0.966873 0.234607 O\n0.113086 0.128299 0.503224 O\n0.886914 0.871701 0.003224 O\n0.886914 0.628299 0.503224 O\n0.113086 0.371701 0.003224 O\n0.209120 0.218574 0.891369 O\n0.790880 0.781426 0.391369 O\n0.790880 0.718574 0.891369 O\n0.209120 0.281426 0.391369 O\n0.335891 0.536628 0.502103 O\n0.664109 0.463372 0.002103 O\n0.664109 0.036628 0.502103 O\n0.335891 0.963372 0.002103 O\n0.087075 0.561339 0.969561 O\n0.912925 0.438661 0.469561 O\n0.912925 0.061339 0.969561 O\n0.087075 0.938661 0.469561 O\n0.209030 0.005670 0.738183 O\n0.790970 0.994330 0.238183 O\n0.790970 0.505670 0.738183 O\n0.209030 0.494330 0.238183 O\n0.390237 0.376749 0.617868 O\n0.609763 0.623251 0.117868 O\n0.609763 0.876749 0.617868 O\n0.390237 0.123251 0.117868 O\n0.460922 0.359095 0.770930 O\n0.539078 0.640905 0.270930 O\n0.539078 0.859095 0.770930 O\n0.460922 0.140905 0.270930 O\n0.050571 0.391889 0.851076 O\n0.949429 0.608111 0.351076 O\n0.949429 0.891889 0.851076 O\n0.050571 0.108111 0.351076 O\n0.159261 0.786441 0.624300 O\n0.840739 0.213559 0.124300 O\n0.840739 0.286441 0.624300 O\n0.159261 0.713559 0.124300 O\n0.015308 0.743672 0.762057 O\n0.984692 0.256328 0.262057 O\n0.984692 0.243672 0.762057 O\n0.015308 0.756328 0.262057 O\n0.464728 0.005343 0.861227 O\n0.535272 0.994657 0.361227 O\n0.535272 0.505343 0.861227 O\n0.464728 0.494657 0.361227 O\n0.012515 0.003208 0.604896 O\n0.987485 0.996792 0.104896 O\n0.987485 0.503208 0.604896 O\n0.012515 0.496792 0.104896 O\n0.717068 0.245646 0.882386 O\n0.282932 0.754354 0.382386 O\n0.282932 0.745646 0.882386 O\n0.717068 0.254354 0.382386 O\n0.533040 0.252974 0.517201 O\n0.466960 0.747026 0.017201 O\n0.466960 0.752974 0.517201 O\n0.533040 0.247026 0.017201 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Nd",
"As",
"O"
],
"chemical_system": "As-Na-Nd-O",
"density": 4.142150447427185,
"density_atomic": 0.07111796976030829,
"volume": 1574.8481062870333,
"volume_molar": 8.467818724714245,
"formula_full": "Na24 Nd8 As16 O64",
"formula_reduced": "Na3Nd(AsO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -726.09202393,
"energy_per_atom": -6.482964499375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -682.12402393,
"band_gap": 3.6022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.891000Z",
"spacegroup": 29
},
{
"id": "mp-1226003",
"created_at": "2022-09-04T14:46:27.021103Z",
"structure_string": "Co4 P4 S4\n1.0\n5.415596 0.000000 0.000000\n0.000000 5.415596 0.000000\n0.000000 0.000000 5.415596\nCo P S\n4 4 4\ndirect\n0.497878 0.502122 0.002122 Co\n0.502122 0.002122 0.497878 Co\n0.002122 0.497878 0.502122 Co\n0.997878 0.997878 0.997878 Co\n0.884732 0.115268 0.615268 P\n0.115268 0.615268 0.884732 P\n0.615268 0.884732 0.115268 P\n0.384732 0.384732 0.384732 P\n0.115548 0.884452 0.384452 S\n0.884452 0.384453 0.115548 S\n0.384452 0.115548 0.884452 S\n0.615548 0.615548 0.615548 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"P",
"S"
],
"chemical_system": "Co-P-S",
"density": 5.1007061465253205,
"density_atomic": 0.07555139186720075,
"volume": 158.83228228399562,
"volume_molar": 7.9709196762189665,
"formula_full": "Co4 P4 S4",
"formula_reduced": "CoPS",
"formula_anonymous": "ABC",
"energy": -75.27089097,
"energy_per_atom": -6.2725742475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.25889097,
"band_gap": 1.1231,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0313947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.865000Z",
"spacegroup": 198
}
]
}