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{
"id": "mp-1070242",
"created_at": "2022-09-04T14:41:19.763061Z",
"structure_string": "Mn3 Cu1 N1\n1.0\n4.510185 0.000000 0.000000\n0.000000 4.510185 0.000000\n0.000000 0.000000 4.510185\nMn Cu N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 N\n",
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{
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},
{
"id": "mp-1176205",
"created_at": "2022-09-04T14:41:19.774929Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.892490 0.000000 0.000000\n-0.189238 10.255223 0.000000\n-1.240490 -4.202660 9.749783\nLi Mn Co O\n9 2 5 16\ndirect\n0.123651 0.927494 0.245133 Li\n0.878335 0.067283 0.758904 Li\n0.610086 0.190086 0.239566 Li\n0.610576 0.668954 0.229774 Li\n0.384127 0.811722 0.753490 Li\n0.113395 0.437783 0.244977 Li\n0.887139 0.567339 0.757016 Li\n0.391607 0.328161 0.770561 Li\n0.000552 0.500020 0.000385 Li\n0.000936 0.999600 0.000599 Mn\n0.751607 0.125090 0.499877 Mn\n0.504784 0.272426 0.006676 Co\n0.263293 0.378783 0.500710 Co\n0.752139 0.627451 0.499541 Co\n0.495391 0.727190 0.993475 Co\n0.240619 0.872516 0.500054 Co\n0.550918 0.974406 0.111591 O\n0.299754 0.097366 0.610003 O\n0.052485 0.202775 0.107932 O\n0.052430 0.724126 0.117696 O\n0.812783 0.842835 0.617811 O\n0.558589 0.455216 0.120823 O\n0.325370 0.590108 0.613415 O\n0.830000 0.330548 0.608877 O\n0.677666 0.923563 0.389788 O\n0.450757 0.026279 0.889594 O\n0.203732 0.153447 0.390032 O\n0.168175 0.658813 0.384733 O\n0.948669 0.796414 0.893851 O\n0.673637 0.404393 0.384111 O\n0.440032 0.543878 0.877287 O\n0.946765 0.273936 0.881716 O\n",
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"volume": 289.2090803596779,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.00816514,
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{
"id": "mp-1311588",
"created_at": "2022-09-04T14:41:19.769258Z",
"structure_string": "Li8 Mn6 Nb2 O16\n1.0\n5.221140 -1.679073 2.518966\n5.296006 1.616848 -2.703304\n1.627545 7.057413 7.747461\nLi Mn Nb O\n8 6 2 16\ndirect\n0.491955 0.753250 0.252799 Li\n0.492120 0.252794 0.752697 Li\n0.500993 0.997824 0.000337 Li\n0.501301 0.497329 0.500320 Li\n0.993107 0.247315 0.254520 Li\n0.992749 0.747525 0.754574 Li\n0.999518 0.498324 0.001328 Li\n0.999453 0.998252 0.501377 Li\n0.995625 0.748051 0.251217 Mn\n0.501810 0.497081 0.000395 Mn\n0.498784 0.751152 0.748940 Mn\n0.995190 0.248533 0.751349 Mn\n0.502045 0.996154 0.500330 Mn\n0.499005 0.250988 0.249071 Mn\n0.002529 0.496747 0.500973 Nb\n0.002308 0.997046 0.000821 Nb\n0.271921 0.897142 0.615257 O\n0.272335 0.397031 0.115143 O\n0.725199 0.103554 0.385254 O\n0.725060 0.604128 0.885276 O\n0.242684 0.638139 0.891170 O\n0.242757 0.137984 0.391218 O\n0.762691 0.387071 0.613791 O\n0.762813 0.886982 0.113793 O\n0.771693 0.096068 0.877575 O\n0.771780 0.595917 0.377602 O\n0.758093 0.359463 0.109741 O\n0.757983 0.859304 0.609780 O\n0.235420 0.112633 0.887136 O\n0.235626 0.612429 0.387206 O\n0.225326 0.902141 0.125775 O\n0.225076 0.402309 0.625916 O\n",
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"density_atomic": 0.09731932589841785,
"volume": 328.81444363272385,
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"formula_full": "Li8 Mn6 Nb2 O16",
"formula_reduced": "Li4Mn3NbO8",
"formula_anonymous": "AB3C4D8",
"energy": -244.04911272,
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"updated_at": "2021-11-28T01:35:18.235000Z",
"spacegroup": 1
},
{
"id": "mp-542297",
"created_at": "2022-09-04T14:41:19.799576Z",
"structure_string": "Eu4 S2 O12\n1.0\n2.132333 6.929345 0.000000\n-2.132333 6.929345 0.000000\n0.000000 2.527644 7.896338\nEu S O\n4 2 12\ndirect\n0.676746 0.660540 0.916272 Eu\n0.339460 0.323254 0.583728 Eu\n0.323254 0.339460 0.083728 Eu\n0.660540 0.676746 0.416272 Eu\n0.944704 0.055296 0.750000 S\n0.055296 0.944704 0.250000 S\n0.262875 0.227703 0.877295 O\n0.772297 0.737125 0.622705 O\n0.737125 0.772297 0.122705 O\n0.227703 0.262875 0.377295 O\n0.737802 0.261048 0.896343 O\n0.738952 0.262198 0.603657 O\n0.262198 0.738952 0.103657 O\n0.261048 0.737802 0.396343 O\n0.233015 0.952927 0.703625 O\n0.047073 0.766985 0.796375 O\n0.766985 0.047073 0.296375 O\n0.952927 0.233015 0.203625 O\n",
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"formula_full": "Eu4 S2 O12",
"formula_reduced": "Eu2SO6",
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{
"id": "mp-1179336",
"created_at": "2022-09-04T14:41:21.057801Z",
"structure_string": "Sn4 Se4\n1.0\n4.278873 0.000000 0.000000\n0.000000 4.299291 0.000000\n0.000000 0.000000 11.985858\nSn Se\n4 4\ndirect\n0.509265 0.250000 0.372591 Sn\n0.009265 0.750000 0.127409 Sn\n0.490735 0.750000 0.627409 Sn\n0.990735 0.250000 0.872591 Sn\n0.495269 0.750000 0.856029 Se\n0.004731 0.750000 0.356029 Se\n0.995269 0.250000 0.643971 Se\n0.504731 0.250000 0.143971 Se\n",
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"volume": 220.49328421694398,
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"formula_full": "Sn4 Se4",
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{
"id": "mp-757856",
"created_at": "2022-09-04T14:41:21.098896Z",
"structure_string": "Li4 Fe2 Co6 O16\n1.0\n2.824668 -4.892469 0.000000\n2.824668 4.892469 0.000000\n0.000000 0.000000 9.088724\nLi Fe Co O\n4 2 6 16\ndirect\n0.333333 0.666667 0.894226 Li\n0.000000 0.000000 0.997880 Li\n0.000000 0.000000 0.497880 Li\n0.666667 0.333333 0.394226 Li\n0.333333 0.666667 0.490074 Fe\n0.666667 0.333333 0.990074 Fe\n0.170864 0.829136 0.212657 Co\n0.170864 0.341728 0.212657 Co\n0.658272 0.829136 0.212657 Co\n0.341728 0.170864 0.712657 Co\n0.829136 0.658272 0.712657 Co\n0.829136 0.170864 0.712657 Co\n0.167861 0.832139 0.599341 O\n0.043909 0.521954 0.341109 O\n0.333333 0.666667 0.107229 O\n0.000000 0.000000 0.305515 O\n0.000000 0.000000 0.805515 O\n0.167861 0.335721 0.599341 O\n0.478046 0.956091 0.341109 O\n0.478046 0.521954 0.341109 O\n0.335721 0.167861 0.099341 O\n0.664279 0.832139 0.599341 O\n0.521954 0.478046 0.841109 O\n0.521954 0.043909 0.841109 O\n0.666667 0.333333 0.607229 O\n0.832139 0.664279 0.099341 O\n0.956091 0.478046 0.841109 O\n0.832139 0.167861 0.099341 O\n",
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"formula_full": "Li4 Fe2 Co6 O16",
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{
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"structure_string": "Th1 Sb1\n1.0\n0.000000 3.186850 3.186850\n3.186850 0.000000 3.186850\n3.186850 3.186850 0.000000\nTh Sb\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Sb\n",
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{
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"created_at": "2022-09-04T14:41:21.119669Z",
"structure_string": "Rb4 Mn4 O16\n1.0\n5.952535 0.000000 0.000000\n0.000000 7.826623 0.000000\n0.000000 0.000000 9.692936\nRb Mn O\n4 4 16\ndirect\n0.250000 0.843809 0.815440 Rb\n0.750000 0.156191 0.184560 Rb\n0.750000 0.343809 0.684560 Rb\n0.250000 0.656191 0.315440 Rb\n0.250000 0.303373 0.941820 Mn\n0.750000 0.696627 0.058180 Mn\n0.750000 0.803373 0.558180 Mn\n0.250000 0.196627 0.441820 Mn\n0.527749 0.813698 0.080294 O\n0.027749 0.186302 0.919706 O\n0.472251 0.313698 0.419706 O\n0.972251 0.686302 0.580294 O\n0.472251 0.186302 0.919706 O\n0.972251 0.813698 0.080294 O\n0.527749 0.686302 0.580294 O\n0.027749 0.313698 0.419706 O\n0.250000 0.043192 0.330219 O\n0.750000 0.956808 0.669781 O\n0.750000 0.543192 0.169781 O\n0.250000 0.456808 0.830219 O\n0.250000 0.120309 0.596544 O\n0.750000 0.879691 0.403456 O\n0.750000 0.620309 0.903456 O\n0.250000 0.379691 0.096544 O\n",
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{
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"structure_string": "Sb8 S20\n1.0\n7.822434 0.000000 0.000000\n0.000000 8.961680 0.000000\n0.000000 3.052032 13.376414\nSb S\n8 20\ndirect\n0.097878 0.461219 0.618487 Sb\n0.597878 0.038781 0.381513 Sb\n0.902122 0.538781 0.381513 Sb\n0.402122 0.961219 0.618487 Sb\n0.177757 0.589974 0.881110 Sb\n0.677757 0.910026 0.118890 Sb\n0.822243 0.410026 0.118890 Sb\n0.322243 0.089974 0.881110 Sb\n0.282793 0.645730 0.711245 S\n0.782793 0.854270 0.288755 S\n0.717207 0.354270 0.288755 S\n0.217207 0.145730 0.711245 S\n0.364738 0.929516 0.167359 S\n0.864738 0.570484 0.832641 S\n0.635262 0.070484 0.832641 S\n0.135262 0.429516 0.167359 S\n0.361206 0.088632 0.249548 S\n0.861206 0.411368 0.750452 S\n0.638794 0.911368 0.750452 S\n0.138794 0.588632 0.249548 S\n0.052678 0.694956 0.488851 S\n0.552678 0.805044 0.511149 S\n0.947322 0.305044 0.511149 S\n0.447322 0.194956 0.488851 S\n0.780811 0.173258 0.048429 S\n0.280811 0.326742 0.951571 S\n0.219189 0.826742 0.951571 S\n0.719189 0.673258 0.048429 S\n",
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{
"id": "mp-1105144",
"created_at": "2022-09-04T14:41:21.128183Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-6.208808 0.000000 0.000000\n0.000000 -5.751567 0.000000\n3.104404 2.875783 4.359573\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.539557 0.789557 0.079115 V\n0.460443 0.210443 0.920885 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.653483 0.656159 0.306967 O\n0.346517 0.343841 0.693033 O\n0.346517 0.849192 0.693033 O\n0.653483 0.150808 0.306967 O\n0.226561 0.272112 0.044224 O\n0.182337 0.727888 0.955776 O\n0.773439 0.727888 0.955776 O\n0.817663 0.272112 0.044224 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 3.955592909118141,
"density_atomic": 0.08992690946603303,
"volume": 155.68198755110166,
"volume_molar": 6.696706020209299,
"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
"formula_anonymous": "ABCD4",
"energy": -96.96445852,
"energy_per_atom": -6.926032751428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.06845852,
"band_gap": 0.0470999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.787000Z",
"spacegroup": 74
},
{
"id": "mp-661384",
"created_at": "2022-09-04T14:41:21.142820Z",
"structure_string": "P4 O10\n1.0\n0.000000 4.083457 8.293785\n2.774842 0.000000 8.293785\n2.774842 4.083457 0.000000\nP O\n4 10\ndirect\n0.941675 0.406589 0.406622 P\n0.261982 0.386900 0.400398 P\n0.864254 0.985347 0.294711 P\n0.853928 0.302046 0.984914 P\n0.662317 0.723240 0.515775 O\n0.115542 0.505080 0.725996 O\n0.743213 0.146057 0.590601 O\n0.528845 0.590443 0.132581 O\n0.981549 0.014082 0.011534 O\n0.242073 0.254417 0.252155 O\n0.021371 0.206202 0.647114 O\n0.137701 0.634525 0.202355 O\n0.609586 0.116133 0.228586 O\n0.032491 0.234383 0.131928 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"P",
"O"
],
"chemical_system": "O-P",
"density": 2.5081223674394195,
"density_atomic": 0.07448674921528524,
"volume": 187.95289293047972,
"volume_molar": 8.084848410546842,
"formula_full": "P4 O10",
"formula_reduced": "P2O5",
"formula_anonymous": "A2B5",
"energy": -104.77254865,
"energy_per_atom": -7.483753475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.90254865,
"band_gap": 4.9527,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.398000Z",
"spacegroup": 1
}
]
}