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{
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{
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"structure_string": "Si16 H8 O36\n1.0\n0.000000 5.328434 14.981791\n5.296265 0.000000 14.981791\n5.296265 5.328434 0.000000\nSi H O\n16 8 36\ndirect\n0.458413 0.045978 0.041021 Si\n0.041021 0.454588 0.458413 Si\n0.204022 0.791587 0.795412 Si\n0.795412 0.208979 0.204022 Si\n0.033064 0.466936 0.033064 Si\n0.457376 0.042624 0.457376 Si\n0.783064 0.216936 0.783064 Si\n0.207376 0.792624 0.207376 Si\n0.875752 0.470362 0.825145 Si\n0.460650 0.881124 0.810007 Si\n0.779638 0.374248 0.421259 Si\n0.368876 0.789350 0.401782 Si\n0.810007 0.848218 0.460650 Si\n0.825145 0.828741 0.875752 Si\n0.401782 0.439993 0.368876 Si\n0.421259 0.424855 0.779638 Si\n0.101061 0.163925 0.869505 H\n0.086075 0.148939 0.384491 H\n0.869505 0.865509 0.101061 H\n0.384491 0.380495 0.086075 H\n0.676581 0.232280 0.473234 H\n0.017720 0.573419 0.632095 H\n0.473234 0.617905 0.676581 H\n0.632095 0.776766 0.017720 H\n0.956990 0.304609 0.875271 O\n0.283907 0.983834 0.874648 O\n0.945391 0.293010 0.386870 O\n0.266166 0.966093 0.392389 O\n0.874648 0.857611 0.283907 O\n0.875271 0.863130 0.956990 O\n0.392389 0.375352 0.266166 O\n0.386870 0.374729 0.945391 O\n0.276275 0.634091 0.782595 O\n0.637507 0.278950 0.345403 O\n0.615909 0.973725 0.942961 O\n0.971050 0.612493 0.511861 O\n0.635091 0.278052 0.749416 O\n0.281271 0.633799 0.307497 O\n0.971948 0.614909 0.912559 O\n0.616201 0.968729 0.472567 O\n0.345403 0.738139 0.637507 O\n0.782595 0.307039 0.276275 O\n0.511861 0.904597 0.971050 O\n0.942961 0.467405 0.615909 O\n0.749416 0.337441 0.635091 O\n0.307497 0.777433 0.281271 O\n0.912559 0.500584 0.971948 O\n0.472567 0.942503 0.616201 O\n0.832914 0.854296 0.653113 O\n0.395704 0.417086 0.590323 O\n0.653113 0.659677 0.832914 O\n0.590323 0.596887 0.395704 O\n0.746556 0.262111 0.993232 O\n0.249313 0.773755 0.986083 O\n0.987889 0.503444 0.251899 O\n0.476245 0.000687 0.259151 O\n0.986083 0.990849 0.249313 O\n0.993232 0.998101 0.746556 O\n0.259151 0.263917 0.476245 O\n0.251899 0.256768 0.987889 O\n",
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{
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"created_at": "2022-09-04T14:47:12.372972Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.376270 0.000000 0.000000\n0.000000 5.929548 0.000000\n0.000000 0.000000 11.296547\nLi Fe Si O\n4 4 4 16\ndirect\n0.174378 0.528615 0.169300 Li\n0.325622 0.528615 0.669300 Li\n0.674378 0.028615 0.330700 Li\n0.825622 0.028615 0.830700 Li\n0.826502 0.753391 0.576940 Fe\n0.673498 0.753391 0.076940 Fe\n0.173498 0.253391 0.423060 Fe\n0.326502 0.253391 0.923060 Fe\n0.324014 0.745452 0.417141 Si\n0.175986 0.745452 0.917141 Si\n0.675986 0.245452 0.582859 Si\n0.824014 0.245452 0.082859 Si\n0.233921 0.982635 0.845594 O\n0.266079 0.982635 0.345594 O\n0.872954 0.757941 0.939305 O\n0.173343 0.726329 0.544324 O\n0.627046 0.757941 0.439305 O\n0.326657 0.726329 0.044324 O\n0.251902 0.523909 0.836295 O\n0.248098 0.523909 0.336295 O\n0.766079 0.482635 0.154406 O\n0.733921 0.482635 0.654406 O\n0.826657 0.226329 0.455676 O\n0.372954 0.257941 0.560695 O\n0.673343 0.226329 0.955676 O\n0.127046 0.257941 0.060695 O\n0.751902 0.023909 0.663705 O\n0.748098 0.023909 0.163705 O\n",
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{
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"structure_string": "Mn12 O7 F17\n1.0\n4.768302 0.000000 0.000000\n0.140435 5.762617 0.000000\n0.146254 0.051816 15.887797\nMn O F\n12 7 17\ndirect\n0.992004 0.155856 0.415116 Mn\n0.028466 0.838769 0.238042 Mn\n0.009667 0.159966 0.075561 Mn\n0.052223 0.171366 0.749245 Mn\n0.022436 0.853514 0.580641 Mn\n0.000938 0.857587 0.918457 Mn\n0.473429 0.321119 0.585055 Mn\n0.490587 0.330689 0.923596 Mn\n0.529905 0.340836 0.259361 Mn\n0.486762 0.649492 0.082407 Mn\n0.503195 0.665542 0.420410 Mn\n0.510123 0.630837 0.755062 Mn\n0.211243 0.096995 0.639900 O\n0.206364 0.121730 0.968929 O\n0.230278 0.888580 0.127259 O\n0.216110 0.899278 0.468599 O\n0.305691 0.387974 0.809842 O\n0.700823 0.382608 0.029486 O\n0.727379 0.387064 0.368857 O\n0.224976 0.118402 0.305914 F\n0.250023 0.876427 0.807117 F\n0.267139 0.396088 0.150930 F\n0.277788 0.618599 0.309685 F\n0.245157 0.400608 0.473594 F\n0.264664 0.602591 0.645218 F\n0.249486 0.614579 0.976449 F\n0.723752 0.618800 0.192671 F\n0.726002 0.625768 0.533196 F\n0.738718 0.614226 0.867235 F\n0.740784 0.380014 0.692886 F\n0.788270 0.125692 0.186345 F\n0.753630 0.114345 0.520657 F\n0.763926 0.891954 0.350721 F\n0.737567 0.882309 0.023804 F\n0.783906 0.120280 0.851028 F\n0.766585 0.859519 0.696724 F\n",
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{
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"structure_string": "Li4 Sb4 N8\n1.0\n5.784138 0.000000 0.000000\n0.000000 6.961371 0.000000\n0.000000 0.000000 5.447580\nLi Sb N\n4 4 8\ndirect\n0.583201 0.374777 0.000636 Li\n0.416799 0.625223 0.500636 Li\n0.916799 0.874777 0.500636 Li\n0.083201 0.125223 0.000636 Li\n0.581156 0.873987 0.004180 Sb\n0.418844 0.126013 0.504180 Sb\n0.918844 0.373987 0.504180 Sb\n0.081156 0.626013 0.004180 Sb\n0.587909 0.364513 0.390321 N\n0.412091 0.635487 0.890321 N\n0.912091 0.864513 0.890321 N\n0.087909 0.135487 0.390321 N\n0.565346 0.884613 0.374863 N\n0.434654 0.115387 0.874863 N\n0.934654 0.384613 0.874863 N\n0.065346 0.615387 0.374863 N\n",
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"structure_string": "Ca8 Te8 O24\n1.0\n0.000000 6.551254 0.000000\n0.000000 0.000000 8.234910\n13.777608 0.000000 0.000000\nCa Te O\n8 8 24\ndirect\n0.390355 0.413037 0.073290 Ca\n0.609645 0.586963 0.573290 Ca\n0.390355 0.086963 0.573290 Ca\n0.609645 0.913037 0.073290 Ca\n0.888859 0.312263 0.135826 Ca\n0.111141 0.687737 0.635826 Ca\n0.888859 0.187737 0.635826 Ca\n0.111141 0.812263 0.135826 Ca\n0.409419 0.168860 0.265101 Te\n0.590581 0.831140 0.765101 Te\n0.409419 0.331140 0.765101 Te\n0.590581 0.668860 0.265101 Te\n0.912002 0.944207 0.442789 Te\n0.087998 0.055793 0.942789 Te\n0.912002 0.555793 0.942789 Te\n0.087998 0.444207 0.442789 Te\n0.206511 0.311561 0.216173 O\n0.793489 0.688439 0.716173 O\n0.206511 0.188439 0.716173 O\n0.793489 0.811561 0.216173 O\n0.564814 0.173902 0.146651 O\n0.435186 0.826098 0.646651 O\n0.564814 0.326098 0.646651 O\n0.435186 0.673902 0.146651 O\n0.290751 0.964613 0.245706 O\n0.709249 0.035387 0.745706 O\n0.290751 0.535387 0.745706 O\n0.709249 0.464613 0.245706 O\n0.704435 0.076817 0.495772 O\n0.295565 0.923183 0.995772 O\n0.704435 0.423183 0.995772 O\n0.295565 0.576817 0.495772 O\n0.068346 0.947343 0.559840 O\n0.931654 0.052657 0.059840 O\n0.068346 0.552657 0.059840 O\n0.931654 0.447343 0.559840 O\n0.802615 0.734306 0.459259 O\n0.197385 0.265694 0.959259 O\n0.802615 0.765694 0.959259 O\n0.197385 0.234306 0.459259 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-O-Te",
"density": 3.854643236960351,
"density_atomic": 0.053814941473790935,
"volume": 743.2879959459007,
"volume_molar": 11.190462342011308,
"formula_full": "Ca8 Te8 O24",
"formula_reduced": "CaTeO3",
"formula_anonymous": "ABC3",
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"energy_per_atom": -6.3825486325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -238.8139453,
"band_gap": 3.5191000000000003,
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"is_magnetic": false,
"total_magnetization": 0.005163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.439000Z",
"spacegroup": 29
},
{
"id": "mp-781503",
"created_at": "2022-09-04T14:46:14.686151Z",
"structure_string": "V6 O6 F12\n1.0\n5.156066 0.000000 0.000000\n-0.156685 5.352600 0.000000\n-2.526920 -2.200264 11.316736\nV O F\n6 6 12\ndirect\n0.141845 0.199280 0.330154 V\n0.365894 0.302568 0.661108 V\n0.500000 0.500000 0.000000 V\n0.634106 0.697432 0.338892 V\n0.000000 0.000000 0.000000 V\n0.858155 0.800720 0.669846 V\n0.605840 0.113863 0.637417 O\n0.784371 0.737349 0.021685 O\n0.955895 0.442059 0.311840 O\n0.215629 0.262651 0.978315 O\n0.044105 0.557941 0.688160 O\n0.394160 0.886137 0.362583 O\n0.808487 0.923894 0.831470 F\n0.506743 0.614949 0.625130 F\n0.512929 0.421369 0.831606 F\n0.145706 0.223174 0.499332 F\n0.142285 0.068796 0.712165 F\n0.258739 0.760842 0.958123 F\n0.741261 0.239158 0.041877 F\n0.857715 0.931204 0.287835 F\n0.854294 0.776826 0.500668 F\n0.487071 0.578631 0.168394 F\n0.493257 0.385051 0.374870 F\n0.191513 0.076106 0.168530 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.3475530890180023,
"density_atomic": 0.07684344017873786,
"volume": 312.3233413831551,
"volume_molar": 7.836896351845387,
"formula_full": "V6 O6 F12",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy": -174.99124568000002,
"energy_per_atom": -7.291301903333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.12524568,
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"total_magnetization": 5.9993378,
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"updated_at": "2021-11-28T01:37:27.045000Z",
"spacegroup": 2
}
]
}