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=id&page=10398",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10396",
"results": [
{
"id": "mp-756389",
"created_at": "2022-09-04T14:47:34.903782Z",
"structure_string": "Lu4 Te2 O12\n1.0\n4.915654 0.000000 0.000000\n0.000000 4.915654 0.000000\n0.000000 0.000000 9.886905\nLu Te O\n4 2 12\ndirect\n0.000000 0.000000 0.334603 Lu\n0.000000 0.000000 0.665397 Lu\n0.500000 0.500000 0.165397 Lu\n0.500000 0.500000 0.834603 Lu\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.185258 0.185258 0.149295 O\n0.185258 0.185258 0.850705 O\n0.217381 0.217381 0.500000 O\n0.282619 0.717381 0.000000 O\n0.314742 0.685258 0.350705 O\n0.314742 0.685258 0.649295 O\n0.685258 0.314742 0.350705 O\n0.685258 0.314742 0.649295 O\n0.717381 0.282619 0.000000 O\n0.782619 0.782619 0.500000 O\n0.814742 0.814742 0.149295 O\n0.814742 0.814742 0.850705 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Lu",
"Te",
"O"
],
"chemical_system": "Lu-O-Te",
"density": 7.972831059679928,
"density_atomic": 0.07534414884078758,
"volume": 238.90375400001457,
"volume_molar": 7.992844637113894,
"formula_full": "Lu4 Te2 O12",
"formula_reduced": "Lu2TeO6",
"formula_anonymous": "AB2C6",
"energy": -138.12187852,
"energy_per_atom": -7.673437695555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.87787852,
"band_gap": 2.3933,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.092000Z",
"spacegroup": 136
},
{
"id": "mp-756390",
"created_at": "2022-09-04T14:41:24.648769Z",
"structure_string": "Li3 Mn1 Cu3 O8\n1.0\n5.152859 -2.936018 0.000000\n5.152859 2.936018 0.000000\n3.479962 0.000000 4.802294\nLi Mn Cu O\n3 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.260312 0.260312 0.260312 O\n0.769624 0.241454 0.769624 O\n0.769624 0.769624 0.241454 O\n0.739688 0.739688 0.739688 O\n0.241454 0.769624 0.769624 O\n0.230376 0.758546 0.230376 O\n0.230376 0.230376 0.758546 O\n0.758546 0.230376 0.230376 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.507066374751682,
"density_atomic": 0.1032299094506208,
"volume": 145.30672437696103,
"volume_molar": 5.833716983817218,
"formula_full": "Li3 Mn1 Cu3 O8",
"formula_reduced": "Li3MnCu3O8",
"formula_anonymous": "AB3C3D8",
"energy": -88.73395685,
"energy_per_atom": -5.915597123333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.56995685,
"band_gap": 0.0443999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0080699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.120000Z",
"spacegroup": 166
},
{
"id": "mp-756391",
"created_at": "2022-09-04T14:42:41.770180Z",
"structure_string": "Mn3 Ni1 P4 O16\n1.0\n5.917892 0.000000 0.000000\n0.000000 4.833256 0.000000\n0.000000 0.022266 9.830544\nMn Ni P O\n3 1 4 16\ndirect\n0.500000 0.939909 0.279241 Mn\n0.500000 0.545689 0.775006 Mn\n0.000000 0.446931 0.218647 Mn\n0.000000 0.042907 0.729160 Ni\n0.000000 0.914262 0.405207 P\n0.000000 0.580505 0.905324 P\n0.500000 0.415408 0.094223 P\n0.500000 0.090617 0.596999 P\n0.000000 0.842695 0.554810 O\n0.201682 0.767977 0.327815 O\n0.798318 0.767977 0.327815 O\n0.500000 0.773899 0.615339 O\n0.500000 0.730662 0.113245 O\n0.204316 0.728439 0.830167 O\n0.795684 0.728439 0.830167 O\n0.000000 0.666726 0.056950 O\n0.500000 0.343508 0.942076 O\n0.702167 0.269273 0.168727 O\n0.297833 0.269273 0.168727 O\n0.000000 0.269090 0.894523 O\n0.000000 0.229643 0.382596 O\n0.701007 0.241704 0.669965 O\n0.298993 0.241704 0.669965 O\n0.500000 0.152764 0.443302 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Mn-Ni-O-P",
"density": 3.563403215617351,
"density_atomic": 0.08535458526470878,
"volume": 281.1799732324771,
"volume_molar": 7.055439073745871,
"formula_full": "Mn3 Ni1 P4 O16",
"formula_reduced": "Mn3Ni(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -189.65369576,
"energy_per_atom": -7.902237323333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.11669576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9990214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.819000Z",
"spacegroup": 6
},
{
"id": "mp-756392",
"created_at": "2022-09-04T14:41:47.468954Z",
"structure_string": "Li2 Cu2 Si4 O10\n1.0\n4.936290 0.000000 0.000000\n0.000000 5.736635 0.000000\n0.000000 2.328665 7.624015\nLi Cu Si O\n2 2 4 10\ndirect\n0.682505 0.057494 0.176195 Li\n0.182505 0.942506 0.823805 Li\n0.714332 0.985702 0.627649 Cu\n0.214332 0.014298 0.372351 Cu\n0.182205 0.352534 0.984930 Si\n0.668766 0.450424 0.404467 Si\n0.168766 0.549576 0.595533 Si\n0.682205 0.647466 0.015070 Si\n0.282842 0.105072 0.125115 O\n0.739843 0.182598 0.385727 O\n0.225451 0.327566 0.784477 O\n0.853553 0.401666 0.006430 O\n0.344159 0.468934 0.447080 O\n0.844159 0.531066 0.552920 O\n0.353553 0.598334 0.993570 O\n0.725451 0.672434 0.215523 O\n0.239843 0.817402 0.614273 O\n0.782842 0.894928 0.874885 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 3.178947709522823,
"density_atomic": 0.08337404623085644,
"volume": 215.89452370056935,
"volume_molar": 7.223040061322138,
"formula_full": "Li2 Cu2 Si4 O10",
"formula_reduced": "LiCuSi2O5",
"formula_anonymous": "ABC2D5",
"energy": -130.13603054,
"energy_per_atom": -7.229779474444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.26603054,
"band_gap": 1.9426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.384000Z",
"spacegroup": 4
},
{
"id": "mp-756393",
"created_at": "2022-09-04T14:46:24.637019Z",
"structure_string": "Er4 Nb4 O14\n1.0\n0.000000 5.155210 5.155210\n5.155210 0.000000 5.155210\n5.155210 5.155210 0.000000\nEr Nb O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Er\n0.125000 0.125000 0.625000 Er\n0.625000 0.125000 0.125000 Er\n0.125000 0.625000 0.125000 Er\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.625000 Nb\n0.972627 0.527373 0.972627 O\n0.250000 0.250000 0.250000 O\n0.722627 0.277373 0.722627 O\n0.722627 0.722627 0.277373 O\n0.277373 0.722627 0.722627 O\n0.972627 0.972627 0.527373 O\n0.527373 0.972627 0.972627 O\n0.972627 0.527373 0.527373 O\n0.527373 0.527373 0.972627 O\n0.722627 0.277373 0.277373 O\n0.277373 0.277373 0.722627 O\n0.000000 0.000000 0.000000 O\n0.277373 0.722627 0.277373 O\n0.527373 0.972627 0.527373 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Nb",
"O"
],
"chemical_system": "Er-Nb-O",
"density": 7.663928388654944,
"density_atomic": 0.08028854758479323,
"volume": 274.01168238553157,
"volume_molar": 7.500622369136745,
"formula_full": "Er4 Nb4 O14",
"formula_reduced": "Er2Nb2O7",
"formula_anonymous": "A2B2C7",
"energy": -202.754696,
"energy_per_atom": -9.216122545454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.136696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.904000Z",
"spacegroup": 227
},
{
"id": "mp-756394",
"created_at": "2022-09-04T14:44:15.801898Z",
"structure_string": "Li4 V4 S10\n1.0\n3.115697 5.009633 0.000000\n-3.115697 5.009633 0.000000\n0.000000 4.863746 10.536359\nLi V S\n4 4 10\ndirect\n0.817523 0.565394 0.180363 Li\n0.565394 0.817523 0.680363 Li\n0.434606 0.182477 0.319637 Li\n0.182477 0.434606 0.819637 Li\n0.240034 0.942037 0.052542 V\n0.057963 0.759966 0.447458 V\n0.942037 0.240034 0.552542 V\n0.759966 0.057963 0.947458 V\n0.705810 0.700982 0.467372 S\n0.700982 0.705810 0.967372 S\n0.977069 0.192254 0.357894 S\n0.337892 0.662108 0.250000 S\n0.807746 0.022931 0.142106 S\n0.192254 0.977069 0.857894 S\n0.662108 0.337892 0.750000 S\n0.022931 0.807746 0.642106 S\n0.299018 0.294190 0.032628 S\n0.294190 0.299018 0.532628 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"V",
"S"
],
"chemical_system": "Li-S-V",
"density": 2.7877131728420275,
"density_atomic": 0.05472563663314943,
"volume": 328.9134874878131,
"volume_molar": 11.004240663967272,
"formula_full": "Li4 V4 S10",
"formula_reduced": "Li2V2S5",
"formula_anonymous": "A2B2C5",
"energy": -107.26658783,
"energy_per_atom": -5.959254879444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.23658783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.394000Z",
"spacegroup": 15
},
{
"id": "mp-756395",
"created_at": "2022-09-04T14:44:26.134043Z",
"structure_string": "V9 O21\n1.0\n-7.093468 7.093468 1.826917\n7.093468 -7.093468 1.826917\n7.093468 7.093468 -1.826917\nV O\n9 21\ndirect\n0.183762 0.816238 0.000000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.364594 0.364594 V\n0.000000 0.635406 0.635406 V\n0.183762 0.183762 0.367524 V\n0.816238 0.816238 0.632476 V\n0.816238 0.183762 0.000000 V\n0.364594 0.000000 0.364594 V\n0.635406 0.000000 0.635406 V\n0.099477 0.900523 0.000000 O\n0.292692 0.707308 0.000000 O\n0.291096 0.906704 0.197800 O\n0.500000 0.500000 0.000000 O\n0.500000 0.906589 0.406589 O\n0.093411 0.500000 0.593411 O\n0.093296 0.291096 0.384392 O\n0.093296 0.708904 0.802200 O\n0.099477 0.099477 0.198953 O\n0.708904 0.906704 0.615608 O\n0.707308 0.707308 0.414616 O\n0.707308 0.292692 0.000000 O\n0.292692 0.292692 0.585384 O\n0.291096 0.093296 0.384392 O\n0.900523 0.099477 0.000000 O\n0.900523 0.900523 0.801047 O\n0.906704 0.708904 0.615608 O\n0.906704 0.291096 0.197800 O\n0.906589 0.500000 0.406589 O\n0.500000 0.093411 0.593411 O\n0.708904 0.093296 0.802200 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.5877782211021865,
"density_atomic": 0.08158779923822447,
"volume": 367.70203731570666,
"volume_molar": 7.38117808817986,
"formula_full": "V9 O21",
"formula_reduced": "V3O7",
"formula_anonymous": "A3B7",
"energy": -255.33997917,
"energy_per_atom": -8.511332638999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.61297917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9929166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.648000Z",
"spacegroup": 139
},
{
"id": "mp-756396",
"created_at": "2022-09-04T14:48:28.704467Z",
"structure_string": "Fe8 O12 F4\n1.0\n3.003541 9.375355 0.000000\n-3.003541 9.375355 0.000000\n0.000000 0.333608 4.676147\nFe O F\n8 12 4\ndirect\n0.741244 0.741244 0.465457 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.258756 0.258756 0.534543 Fe\n0.370463 0.880535 0.999488 Fe\n0.119465 0.629537 0.000512 Fe\n0.880535 0.370463 0.999488 Fe\n0.629537 0.119465 0.000512 Fe\n0.331274 0.331274 0.821897 O\n0.080257 0.080257 0.820777 O\n0.451466 0.951933 0.692562 O\n0.701229 0.201960 0.693822 O\n0.951933 0.451466 0.692562 O\n0.201960 0.701229 0.693822 O\n0.798040 0.298771 0.306178 O\n0.298771 0.798040 0.306178 O\n0.048067 0.548534 0.307438 O\n0.548534 0.048067 0.307438 O\n0.919743 0.919743 0.179223 O\n0.668726 0.668726 0.178103 O\n0.823559 0.823559 0.797590 F\n0.574601 0.574601 0.799978 F\n0.425399 0.425399 0.200022 F\n0.176441 0.176441 0.202410 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.506731087357787,
"density_atomic": 0.09113218953926205,
"volume": 263.3537076343392,
"volume_molar": 6.608137904341155,
"formula_full": "Fe8 O12 F4",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -174.49220545000003,
"energy_per_atom": -7.270508560416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.35220545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0011212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.705000Z",
"spacegroup": 12
},
{
"id": "mp-756397",
"created_at": "2022-09-04T14:44:22.353973Z",
"structure_string": "Li3 V6 O16\n1.0\n3.657563 0.000000 0.000000\n0.000000 6.782310 0.000000\n0.000000 3.115278 11.622125\nLi V O\n3 6 16\ndirect\n0.500000 0.816367 0.682090 Li\n0.000000 0.184547 0.318397 Li\n0.500000 0.526593 0.052258 Li\n0.500000 0.266791 0.802617 V\n0.000000 0.693172 0.464190 V\n0.500000 0.117713 0.079760 V\n0.000000 0.879719 0.917375 V\n0.500000 0.306616 0.536373 V\n0.000000 0.737267 0.199157 V\n0.000000 0.182848 0.827627 O\n0.500000 0.325924 0.956488 O\n0.500000 0.608657 0.460602 O\n0.500000 0.502668 0.722046 O\n0.000000 0.872378 0.328297 O\n0.000000 0.823121 0.562442 O\n0.000000 0.044867 0.072738 O\n0.000000 0.771503 0.810138 O\n0.500000 0.241172 0.182686 O\n0.500000 0.945269 0.930236 O\n0.500000 0.176771 0.437826 O\n0.500000 0.129440 0.672201 O\n0.000000 0.498906 0.277809 O\n0.000000 0.391831 0.539384 O\n0.000000 0.666334 0.044833 O\n0.500000 0.812355 0.172600 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.354764193900092,
"density_atomic": 0.08671316036561315,
"volume": 288.30687169734347,
"volume_molar": 6.944898253746649,
"formula_full": "Li3 V6 O16",
"formula_reduced": "Li3V6O16",
"formula_anonymous": "A3B6C16",
"energy": -198.86487896,
"energy_per_atom": -7.9545951584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.67287896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.019000Z",
"spacegroup": 6
},
{
"id": "mp-756398",
"created_at": "2022-09-04T14:41:12.515251Z",
"structure_string": "Mn3 V1 O8\n1.0\n5.094696 -2.934243 0.000000\n5.094696 2.934243 0.000000\n3.404746 0.000000 4.793059\nMn V O\n3 1 8\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 V\n0.732998 0.732998 0.732998 O\n0.234668 0.728299 0.234668 O\n0.728299 0.234668 0.234668 O\n0.267002 0.267002 0.267002 O\n0.234668 0.234668 0.728299 O\n0.765332 0.271701 0.765332 O\n0.271701 0.765332 0.765332 O\n0.765332 0.765332 0.271701 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 3.9832332322898125,
"density_atomic": 0.08373829682670691,
"volume": 143.30360724715388,
"volume_molar": 7.191620785484306,
"formula_full": "Mn3 V1 O8",
"formula_reduced": "Mn3VO8",
"formula_anonymous": "AB3C8",
"energy": -98.84202946,
"energy_per_atom": -8.236835788333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.64202946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9958913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.372000Z",
"spacegroup": 166
},
{
"id": "mp-756399",
"created_at": "2022-09-04T14:40:34.730584Z",
"structure_string": "Li4 Mn3 Nb2 Cr3 O16\n1.0\n2.964036 5.226775 0.000000\n-2.964036 5.226775 0.000000\n0.000000 0.422704 9.760571\nLi Mn Nb Cr O\n4 3 2 3 16\ndirect\n0.660856 0.660856 0.094278 Li\n0.997813 0.997813 0.009405 Li\n0.002471 0.002471 0.509411 Li\n0.332492 0.332492 0.599538 Li\n0.830920 0.830920 0.787099 Mn\n0.169725 0.661609 0.285036 Mn\n0.661609 0.169725 0.285036 Mn\n0.667189 0.667189 0.511025 Nb\n0.320526 0.320526 0.006728 Nb\n0.339387 0.830108 0.784528 Cr\n0.830108 0.339387 0.784528 Cr\n0.170437 0.170437 0.284869 Cr\n0.343065 0.845586 0.411535 O\n0.520009 0.520009 0.661185 O\n0.669275 0.669275 0.886658 O\n0.996736 0.996736 0.695287 O\n0.002635 0.002635 0.196214 O\n0.845586 0.343065 0.411535 O\n0.514744 0.964669 0.655708 O\n0.964669 0.514744 0.655708 O\n0.164367 0.164367 0.899316 O\n0.840487 0.840487 0.406350 O\n0.031275 0.469482 0.150319 O\n0.469482 0.031275 0.150319 O\n0.333106 0.333106 0.385432 O\n0.174132 0.664905 0.911837 O\n0.477664 0.477664 0.161346 O\n0.664905 0.174132 0.911837 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-Nb-O",
"density": 4.339671165118983,
"density_atomic": 0.09258391288315578,
"volume": 302.4283498941874,
"volume_molar": 6.5045217602761705,
"formula_full": "Li4 Mn3 Nb2 Cr3 O16",
"formula_reduced": "Li4Mn3Nb2Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -232.56035387,
"energy_per_atom": -8.305726923928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.56735387,
"band_gap": 0.6616,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0015599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.753000Z",
"spacegroup": 8
},
{
"id": "mp-7564",
"created_at": "2022-09-04T14:46:07.237875Z",
"structure_string": "Nb6 Te8\n1.0\n5.419717 -9.387226 0.000000\n5.419717 9.387226 0.000000\n0.000000 0.000000 3.663095\nNb Te\n6 8\ndirect\n0.102652 0.614101 0.750000 Nb\n0.385899 0.488551 0.750000 Nb\n0.511449 0.897348 0.750000 Nb\n0.897348 0.385899 0.250000 Nb\n0.614101 0.511449 0.250000 Nb\n0.488551 0.102652 0.250000 Nb\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.273248 0.934755 0.750000 Te\n0.065245 0.338493 0.750000 Te\n0.661507 0.726752 0.750000 Te\n0.726752 0.065245 0.250000 Te\n0.934755 0.661507 0.250000 Te\n0.338493 0.273248 0.250000 Te\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nb",
"Te"
],
"chemical_system": "Nb-Te",
"density": 7.031202556166284,
"density_atomic": 0.037560898679959244,
"volume": 372.7280361231014,
"volume_molar": 16.03300499094058,
"formula_full": "Nb6 Te8",
"formula_reduced": "Nb3Te4",
"formula_anonymous": "A3B4",
"energy": -95.59599746,
"energy_per_atom": -6.8282855328571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.21999746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.511000Z",
"spacegroup": 176
}
]
}