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{
"id": "mp-1182643",
"created_at": "2022-09-04T14:48:14.611993Z",
"structure_string": "P8 O20\n1.0\n8.351516 6.218916 6.982945\n-4.055923 6.334312 6.454151\n-4.541372 -10.451882 3.484860\nP O\n8 20\ndirect\n0.340790 0.684603 0.021773 P\n0.319017 0.184603 0.978227 P\n0.011982 0.502456 0.379410 P\n0.632572 0.002456 0.620590 P\n0.936414 0.205425 0.850157 P\n0.859396 0.279684 0.183241 P\n0.676155 0.779684 0.816759 P\n0.086257 0.705425 0.149843 P\n0.430927 0.700278 0.983678 O\n0.447249 0.200278 0.016322 O\n0.214357 0.628660 0.265024 O\n0.949333 0.128660 0.734976 O\n0.177955 0.290382 0.916665 O\n0.161778 0.312343 0.165355 O\n0.996422 0.812343 0.834645 O\n0.261290 0.790382 0.083335 O\n0.937597 0.709292 0.170095 O\n0.767502 0.209292 0.829905 O\n0.967080 0.170179 0.158069 O\n0.968103 0.834624 0.213905 O\n0.754198 0.334624 0.786095 O\n0.809011 0.670179 0.841931 O\n0.089050 0.463026 0.520369 O\n0.568681 0.963026 0.479631 O\n0.925798 0.824506 0.713983 O\n0.913976 0.403844 0.291484 O\n0.622493 0.903844 0.708516 O\n0.211814 0.324506 0.286017 O\n",
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"formula_full": "P8 O20",
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"spacegroup": 9
},
{
"id": "mp-1100554",
"created_at": "2022-09-04T14:48:14.623803Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.116073 0.000023 2.641816\n-2.086771 9.643475 0.903749\n0.105727 -0.118029 6.069461\nLi Mn O\n9 7 16\ndirect\n0.742754 0.239540 0.134344 Li\n0.745242 0.749801 0.372244 Li\n0.742612 0.250223 0.627675 Li\n0.254758 0.250199 0.627756 Li\n0.257246 0.760460 0.865656 Li\n0.250886 0.242854 0.119514 Li\n0.749114 0.757146 0.880486 Li\n0.257388 0.749777 0.372325 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.999809 0.498119 0.249852 Mn\n0.000191 0.501881 0.750148 Mn\n0.500624 0.502970 0.750690 Mn\n0.500000 0.000000 0.000000 Mn\n0.499376 0.497030 0.249310 Mn\n0.859600 0.117964 0.839808 O\n0.858657 0.615819 0.089445 O\n0.894015 0.103331 0.286157 O\n0.371450 0.103330 0.286186 O\n0.362205 0.621705 0.586181 O\n0.362904 0.113829 0.831086 O\n0.862805 0.620552 0.584997 O\n0.360019 0.616135 0.089175 O\n0.637795 0.378295 0.413819 O\n0.628550 0.896670 0.713814 O\n0.639981 0.383865 0.910825 O\n0.141343 0.384181 0.910555 O\n0.140400 0.882036 0.160192 O\n0.137195 0.379448 0.415003 O\n0.637096 0.886171 0.168914 O\n0.105985 0.896669 0.713843 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.918106406772512,
"density_atomic": 0.10740039938321039,
"volume": 297.9504748936946,
"volume_molar": 5.6071865603708595,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.99226321,
"energy_per_atom": -7.1560082253125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:42.895000Z",
"spacegroup": 2
},
{
"id": "mp-973088",
"created_at": "2022-09-04T14:48:14.635663Z",
"structure_string": "Mg1 In1 Ag2\n1.0\n0.000000 3.389496 3.389496\n3.389496 0.000000 3.389496\n3.389496 3.389496 0.000000\nMg In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"density_atomic": 0.05135995310017516,
"volume": 77.88169105602938,
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"formula_full": "Mg1 In1 Ag2",
"formula_reduced": "MgInAg2",
"formula_anonymous": "ABC2",
"energy": -10.62766403,
"energy_per_atom": -2.6569160075,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:37.470000Z",
"spacegroup": 225
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{
"id": "mp-33334",
"created_at": "2022-09-04T14:48:14.649753Z",
"structure_string": "Li17 Mn4 As8\n1.0\n6.138038 0.000000 0.000000\n0.009159 8.639752 0.000000\n0.003226 0.062309 8.665725\nLi Mn As\n17 4 8\ndirect\n0.996545 0.115057 0.862252 Li\n0.497284 0.115423 0.866471 Li\n0.966766 0.377096 0.626404 Li\n0.527033 0.374410 0.626826 Li\n0.988666 0.126374 0.386614 Li\n0.246077 0.380905 0.375815 Li\n0.753587 0.127958 0.119727 Li\n0.003114 0.373682 0.126763 Li\n0.982821 0.624763 0.392387 Li\n0.516826 0.624506 0.390129 Li\n0.497494 0.374420 0.126433 Li\n0.756513 0.618679 0.128589 Li\n0.243577 0.369504 0.874684 Li\n0.020628 0.874291 0.106994 Li\n0.484116 0.874592 0.110518 Li\n0.001427 0.633474 0.866611 Li\n0.246315 0.872296 0.365748 Li\n0.510472 0.126375 0.384307 Mn\n0.499345 0.629235 0.869565 Mn\n0.989647 0.875077 0.631515 Mn\n0.505516 0.877059 0.629684 Mn\n0.250441 0.126585 0.620245 As\n0.253531 0.128288 0.136257 As\n0.748443 0.372761 0.366061 As\n0.746920 0.378415 0.886838 As\n0.253436 0.620568 0.128837 As\n0.748426 0.872710 0.879260 As\n0.251651 0.625374 0.624248 As\n0.751323 0.877746 0.370992 As\n",
"nsites": 29,
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"elements": [
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"Mn",
"As"
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"density": 3.3861755504618363,
"density_atomic": 0.06310477836513477,
"volume": 459.55315510659375,
"volume_molar": 9.543082023289724,
"formula_full": "Li17 Mn4 As8",
"formula_reduced": "Li17(MnAs2)4",
"formula_anonymous": "A4B8C17",
"energy": -121.62867288,
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"updated_at": "2021-11-28T01:38:43.840000Z",
"spacegroup": 1
},
{
"id": "mp-1289331",
"created_at": "2022-09-04T14:48:14.688994Z",
"structure_string": "Li3 V5 O12\n1.0\n-1.563321 1.406328 5.238156\n6.896053 -0.469562 -0.038541\n-1.200725 6.812992 0.038820\nLi V O\n3 5 12\ndirect\n0.750069 0.090868 0.091141 Li\n0.249738 0.285245 0.285553 Li\n0.749604 0.725226 0.725171 Li\n0.734275 0.180795 0.625238 V\n0.765645 0.625184 0.181114 V\n0.249870 0.927213 0.926895 V\n0.203116 0.385795 0.841458 V\n0.296066 0.841249 0.385573 V\n0.639810 0.017056 0.804456 O\n0.860299 0.803976 0.016681 O\n0.669024 0.029075 0.399307 O\n0.831289 0.399259 0.028872 O\n0.170555 0.203141 0.001594 O\n0.330106 0.001383 0.203217 O\n0.563506 0.369145 0.691256 O\n0.936166 0.690846 0.369405 O\n0.069742 0.292122 0.593818 O\n0.430450 0.593509 0.291941 O\n0.315184 0.652928 0.884664 O\n0.185485 0.885984 0.652643 O\n",
"nsites": 20,
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"elements": [
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"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.2019827068873266,
"density_atomic": 0.08248911050475997,
"volume": 242.45624516518353,
"volume_molar": 7.300528182629025,
"formula_full": "Li3 V5 O12",
"formula_reduced": "Li3V5O12",
"formula_anonymous": "A3B5C12",
"energy": -159.41626516,
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"updated_at": "2021-11-28T01:38:33.964000Z",
"spacegroup": 5
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{
"id": "mp-1813048",
"created_at": "2022-09-04T14:48:14.644413Z",
"structure_string": "Ba2 Mg3 Tl2 Cu4 O12\n1.0\n3.781917 0.000000 -0.348250\n-0.032068 3.781781 -0.348250\n0.026960 0.027189 21.002257\nBa Mg Tl Cu O\n2 3 2 4 12\ndirect\n0.153255 0.153255 0.306509 Ba\n0.846745 0.846745 0.693491 Ba\n0.072569 0.072569 0.145137 Mg\n0.927431 0.927431 0.854863 Mg\n0.000000 0.000000 0.000000 Mg\n0.721816 0.721816 0.443631 Tl\n0.278184 0.278184 0.556369 Tl\n0.535843 0.535843 0.071686 Cu\n0.396732 0.396732 0.793464 Cu\n0.603268 0.603268 0.206536 Cu\n0.464157 0.464157 0.928314 Cu\n0.397602 0.897602 0.795204 O\n0.533910 0.033910 0.067821 O\n0.227025 0.227025 0.454049 O\n0.966090 0.466090 0.932179 O\n0.772975 0.772975 0.545951 O\n0.102398 0.602398 0.204796 O\n0.602398 0.102398 0.204796 O\n0.327870 0.327870 0.655740 O\n0.897602 0.397602 0.795204 O\n0.033910 0.533910 0.067821 O\n0.466090 0.966090 0.932179 O\n0.672130 0.672130 0.344260 O\n",
"nsites": 23,
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"elements": [
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"O"
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"density": 6.6460069014099625,
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"volume": 300.4539188557413,
"volume_molar": 7.866851266273444,
"formula_full": "Ba2 Mg3 Tl2 Cu4 O12",
"formula_reduced": "Ba2Mg3Tl2(CuO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -129.58067599999998,
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},
{
"id": "mp-1186780",
"created_at": "2022-09-04T14:48:14.648293Z",
"structure_string": "Sr2 Yb6\n1.0\n3.982399 -6.897718 0.000000\n3.982399 6.897718 0.000000\n0.000000 0.000000 6.484718\nSr Yb\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.164176 0.328351 0.250000 Yb\n0.671649 0.835824 0.250000 Yb\n0.164176 0.835824 0.250000 Yb\n0.835824 0.671649 0.750000 Yb\n0.328351 0.164176 0.750000 Yb\n0.835824 0.164176 0.750000 Yb\n",
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"volume": 356.2634717148918,
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"formula_full": "Sr2 Yb6",
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"spacegroup": 194
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{
"id": "mp-1209737",
"created_at": "2022-09-04T14:48:14.650301Z",
"structure_string": "Pr2 Ge6 Au1\n1.0\n0.000000 4.211736 0.000000\n4.233869 0.000000 0.000000\n0.000000 -2.105868 -11.272148\nPr Ge Au\n2 6 1\ndirect\n0.116762 0.500000 0.233525 Pr\n0.779430 0.500000 0.558860 Pr\n0.234450 0.000000 0.468899 Ge\n0.381540 0.500000 0.763080 Ge\n0.670552 0.000000 0.341104 Ge\n0.991985 0.000000 0.983970 Ge\n0.492390 0.500000 0.984779 Ge\n0.880830 0.000000 0.761660 Ge\n0.559061 0.000000 0.118123 Au\n",
"nsites": 9,
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"Au"
],
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"density": 7.555886736463423,
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"volume": 201.00424974767085,
"volume_molar": 13.449732059318539,
"formula_full": "Pr2 Ge6 Au1",
"formula_reduced": "Pr2Ge6Au",
"formula_anonymous": "AB2C6",
"energy": -44.28731433,
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"spacegroup": 38
},
{
"id": "mp-1206506",
"created_at": "2022-09-04T14:48:14.651425Z",
"structure_string": "Eu2 O4\n1.0\n0.000000 -3.911938 0.000000\n-3.841985 0.000000 0.602009\n-0.883001 0.000000 -5.401398\nEu O\n2 4\ndirect\n0.750000 0.250506 0.748613 Eu\n0.250000 0.749494 0.251387 Eu\n0.750000 0.747677 0.497837 O\n0.250000 0.252323 0.502163 O\n0.750000 0.751041 0.996127 O\n0.250000 0.248959 0.003873 O\n",
"nsites": 6,
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"elements": [
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],
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"volume": 83.26037650027266,
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"formula_full": "Eu2 O4",
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"updated_at": "2021-11-28T01:40:10.174000Z",
"spacegroup": 225
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{
"id": "mp-1174767",
"created_at": "2022-09-04T14:48:14.660024Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.966278 0.094455 -0.297399\n-0.529439 5.889136 0.758599\n0.087878 -0.067403 14.316719\nLi Mn Co O\n8 2 4 14\ndirect\n0.999407 0.499689 0.996811 Li\n0.570402 0.216815 0.145706 Li\n0.149068 0.938357 0.294109 Li\n0.428514 0.784683 0.854125 Li\n0.854723 0.072379 0.712433 Li\n0.282009 0.351250 0.565858 Li\n0.724270 0.628092 0.431452 Li\n0.700805 0.155755 0.431282 Li\n0.999403 0.004405 0.998692 Mn\n0.583280 0.706594 0.144756 Mn\n0.149913 0.418639 0.291770 Co\n0.276580 0.867205 0.565098 Co\n0.856796 0.571831 0.711369 Co\n0.424747 0.290872 0.854365 Co\n0.464447 0.249934 0.991909 O\n0.044183 0.956311 0.140397 O\n0.661508 0.644091 0.283827 O\n0.894430 0.529564 0.847594 O\n0.322333 0.810235 0.701889 O\n0.753167 0.087177 0.571914 O\n0.202769 0.398026 0.417735 O\n0.537891 0.754223 0.005463 O\n0.110134 0.467051 0.152991 O\n0.628403 0.212548 0.288410 O\n0.958931 0.047951 0.860120 O\n0.386706 0.333991 0.720154 O\n0.813659 0.617865 0.577690 O\n0.221519 0.884464 0.442080 O\n",
"nsites": 28,
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"Co",
"O"
],
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"volume": 251.11332873405883,
"volume_molar": 5.400856472673768,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.10998724,
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{
"id": "mp-1387694",
"created_at": "2022-09-04T14:48:14.659164Z",
"structure_string": "Ca2 Ni3 O8\n1.0\n2.912490 5.473629 0.000000\n-2.912490 5.473629 0.000000\n0.000000 1.642984 4.649799\nCa Ni O\n2 3 8\ndirect\n0.721736 0.721736 0.337350 Ca\n0.278264 0.278264 0.662650 Ca\n0.000000 0.000000 0.500000 Ni\n0.747438 0.252562 0.000000 Ni\n0.252562 0.747438 0.000000 Ni\n0.399305 0.399305 0.961919 O\n0.600695 0.600695 0.038081 O\n0.906157 0.906157 0.900010 O\n0.093843 0.093843 0.099990 O\n0.320466 0.878580 0.611721 O\n0.878580 0.320466 0.611721 O\n0.121420 0.679534 0.388279 O\n0.679534 0.121420 0.388279 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.303660207260158,
"density_atomic": 0.08768784078650069,
"volume": 148.25316581408305,
"volume_molar": 6.867703328061754,
"formula_full": "Ca2 Ni3 O8",
"formula_reduced": "Ca2Ni3O8",
"formula_anonymous": "A2B3C8",
"energy": -81.42252825,
"energy_per_atom": -6.263271403846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.30352825,
"band_gap": 0.9173999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.788000Z",
"spacegroup": 12
},
{
"id": "mp-1198721",
"created_at": "2022-09-04T14:48:14.664859Z",
"structure_string": "Rb4 Mo6 Se2 O24\n1.0\n3.694021 -6.398231 0.000000\n3.694021 6.398231 0.000000\n0.000000 0.000000 12.361479\nRb Mo Se O\n4 6 2 24\ndirect\n0.333333 0.666667 0.943960 Rb\n0.666667 0.333333 0.443960 Rb\n0.666667 0.333333 0.065654 Rb\n0.333333 0.666667 0.565654 Rb\n0.800543 0.140101 0.730515 Mo\n0.859899 0.660442 0.730515 Mo\n0.339558 0.199457 0.730515 Mo\n0.199457 0.859899 0.230515 Mo\n0.140101 0.339558 0.230515 Mo\n0.660442 0.800543 0.230515 Mo\n0.000000 0.000000 0.501502 Se\n0.000000 0.000000 0.001502 Se\n0.794528 0.200810 0.866163 O\n0.799190 0.593718 0.866163 O\n0.406282 0.205472 0.866163 O\n0.205472 0.799190 0.366163 O\n0.200810 0.406282 0.366163 O\n0.593718 0.794528 0.366163 O\n0.880869 0.127882 0.560516 O\n0.872118 0.752988 0.560516 O\n0.247012 0.119131 0.560516 O\n0.119131 0.872118 0.060516 O\n0.127882 0.247012 0.060516 O\n0.752988 0.880869 0.060516 O\n0.539220 0.086129 0.683952 O\n0.913871 0.453090 0.683952 O\n0.546910 0.460780 0.683952 O\n0.460780 0.913871 0.183952 O\n0.086129 0.546910 0.183952 O\n0.453090 0.539220 0.183952 O\n0.748068 0.870540 0.743940 O\n0.129460 0.877529 0.743940 O\n0.122471 0.251932 0.743940 O\n0.251932 0.129460 0.243940 O\n0.870540 0.122471 0.243940 O\n0.877529 0.748068 0.243940 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"Se",
"O"
],
"chemical_system": "Mo-O-Rb-Se",
"density": 4.147331325194375,
"density_atomic": 0.06160880626995132,
"volume": 584.3320489324009,
"volume_molar": 9.774805136805904,
"formula_full": "Rb4 Mo6 Se2 O24",
"formula_reduced": "Rb2Mo3SeO12",
"formula_anonymous": "AB2C3D12",
"energy": -265.19189662,
"energy_per_atom": -7.366441572777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.49189662,
"band_gap": 2.5069000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.449000Z",
"spacegroup": 173
}
]
}