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{
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"results": [
{
"id": "mp-1209163",
"created_at": "2022-09-04T14:43:20.477355Z",
"structure_string": "Tb4 Se6 O40\n1.0\n0.000000 -7.005753 0.000000\n-6.149340 3.502877 1.275085\n-0.643002 0.000000 -19.738603\nTb Se O\n4 6 40\ndirect\n0.821855 0.678823 0.607015 Tb\n0.178145 0.321177 0.392985 Tb\n0.143031 0.321177 0.892985 Tb\n0.856969 0.678823 0.107015 Tb\n0.766836 0.590149 0.916005 Se\n0.233164 0.409851 0.083995 Se\n0.176686 0.409851 0.583995 Se\n0.823314 0.590149 0.416005 Se\n0.713333 0.000000 0.750000 Se\n0.286667 0.000000 0.250000 Se\n0.342663 0.613005 0.819615 O\n0.657337 0.386995 0.180385 O\n0.729658 0.386995 0.680385 O\n0.270342 0.613005 0.319615 O\n0.320433 0.698049 0.927050 O\n0.679567 0.301951 0.072950 O\n0.622384 0.301951 0.572950 O\n0.377616 0.698049 0.427050 O\n0.509735 0.404131 0.887084 O\n0.490265 0.595869 0.112916 O\n0.105604 0.595869 0.612916 O\n0.894396 0.404131 0.387084 O\n0.788277 0.709739 0.996718 O\n0.211723 0.290261 0.003282 O\n0.078538 0.290261 0.503282 O\n0.921462 0.709739 0.496718 O\n0.537631 0.934413 0.813651 O\n0.462369 0.065587 0.186349 O\n0.603218 0.065587 0.686349 O\n0.396782 0.934413 0.313651 O\n0.850663 0.772788 0.861773 O\n0.149337 0.227212 0.138227 O\n0.077875 0.227212 0.638227 O\n0.922125 0.772788 0.361773 O\n0.449239 0.530869 0.587644 O\n0.550761 0.469131 0.412356 O\n0.918370 0.469131 0.912356 O\n0.081630 0.530869 0.087644 O\n0.189888 0.002958 0.861934 O\n0.810112 0.997042 0.138066 O\n0.186930 0.997042 0.638066 O\n0.813070 0.002958 0.361934 O\n0.769682 0.976891 0.581276 O\n0.230318 0.023109 0.418724 O\n0.792791 0.023109 0.918724 O\n0.207209 0.976891 0.081276 O\n0.748362 0.794878 0.714179 O\n0.251638 0.205122 0.285821 O\n0.953484 0.205122 0.785821 O\n0.046516 0.794878 0.214179 O\n",
"nsites": 50,
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"elements": [
"Tb",
"Se",
"O"
],
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"density": 3.393314364306806,
"density_atomic": 0.05840453837287178,
"volume": 856.0978546013885,
"volume_molar": 10.311083569487153,
"formula_full": "Tb4 Se6 O40",
"formula_reduced": "Tb2Se3O20",
"formula_anonymous": "A2B3C20",
"energy": -276.27803121,
"energy_per_atom": -5.5255606242,
"energy_above_hull": null,
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"energy_uncorrected": -248.79803121,
"band_gap": 0.3743999999999998,
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"is_magnetic": true,
"total_magnetization": 31.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.956000Z",
"spacegroup": 15
},
{
"id": "mp-1096707",
"created_at": "2022-09-04T14:43:36.146734Z",
"structure_string": "Y2 Hg1 Pt1\n1.0\n-5.714323 6.244516 8.879777\n5.714323 -6.244516 8.879777\n5.714323 6.244516 -8.879777\nY Hg Pt\n2 1 1\ndirect\n0.000000 0.220799 0.220799 Y\n0.000000 0.779201 0.779201 Y\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt-Y",
"density": 0.7513565419719944,
"density_atomic": 0.0031559809482718504,
"volume": 1267.4347740249564,
"volume_molar": 190.81676533242697,
"formula_full": "Y2 Hg1 Pt1",
"formula_reduced": "Y2HgPt",
"formula_anonymous": "ABC2",
"energy": -13.21873999,
"energy_per_atom": -3.3046849975,
"energy_above_hull": null,
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"energy_uncorrected": -13.21873999,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0031557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.732000Z",
"spacegroup": 71
},
{
"id": "mp-1097010",
"created_at": "2022-09-04T14:43:24.268105Z",
"structure_string": "Cu2 Pb2 O4\n1.0\n-2.442719 2.705873 4.367343\n2.442719 -2.705873 4.367343\n2.442719 2.705873 -4.367343\nCu Pb O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.250000 0.761797 0.511797 Pb\n0.750000 0.238203 0.488203 Pb\n0.666189 0.666189 0.500000 O\n0.333811 0.333811 0.500000 O\n0.166189 0.666189 0.000000 O\n0.833811 0.333811 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-O-Pb",
"density": 8.707581999386848,
"density_atomic": 0.06928381197321491,
"volume": 115.4670877966818,
"volume_molar": 8.6919881982362,
"formula_full": "Cu2 Pb2 O4",
"formula_reduced": "CuPbO2",
"formula_anonymous": "ABC2",
"energy": -44.68879053,
"energy_per_atom": -5.58609881625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -41.94079053,
"band_gap": 0.0,
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"total_magnetization": 0.0700172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.468000Z",
"spacegroup": 74
},
{
"id": "mp-554162",
"created_at": "2022-09-04T14:43:20.497674Z",
"structure_string": "Ca16 Mn12 O40\n1.0\n5.340001 0.000000 0.000000\n0.000000 5.391315 0.000000\n0.000000 0.000000 27.053394\nCa Mn O\n16 12 40\ndirect\n0.506427 0.959205 0.704692 Ca\n0.993573 0.040795 0.204692 Ca\n0.493573 0.459205 0.795308 Ca\n0.006658 0.457390 0.430541 Ca\n0.993342 0.542610 0.569459 Ca\n0.993573 0.459205 0.704692 Ca\n0.006427 0.540795 0.295308 Ca\n0.006427 0.959205 0.795308 Ca\n0.493573 0.040795 0.295308 Ca\n0.993342 0.957390 0.069459 Ca\n0.506658 0.457390 0.069459 Ca\n0.506658 0.042610 0.569459 Ca\n0.493342 0.957390 0.430541 Ca\n0.493342 0.542610 0.930541 Ca\n0.006658 0.042610 0.930541 Ca\n0.506427 0.540795 0.204692 Ca\n0.000159 0.501935 0.140806 Mn\n0.500159 0.998065 0.859194 Mn\n0.499841 0.001935 0.140806 Mn\n0.500159 0.501935 0.359194 Mn\n0.499841 0.498065 0.640806 Mn\n0.500000 0.000000 0.000000 Mn\n0.999841 0.001935 0.359194 Mn\n0.999841 0.498065 0.859194 Mn\n0.000000 0.500000 0.000000 Mn\n0.000159 0.998065 0.640806 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.946747 0.008227 0.711189 O\n0.707028 0.790401 0.630232 O\n0.208742 0.791859 0.150743 O\n0.075558 0.980630 0.569999 O\n0.792972 0.290401 0.630232 O\n0.792972 0.209599 0.130232 O\n0.924442 0.019370 0.430001 O\n0.053253 0.991773 0.288811 O\n0.294096 0.292468 0.988753 O\n0.707028 0.709599 0.130232 O\n0.708742 0.708141 0.849257 O\n0.794096 0.207532 0.011247 O\n0.575558 0.519370 0.430001 O\n0.424442 0.019370 0.069999 O\n0.205904 0.707532 0.488753 O\n0.708742 0.791859 0.349257 O\n0.446747 0.491773 0.288811 O\n0.446747 0.008227 0.788811 O\n0.791258 0.208141 0.849257 O\n0.791258 0.291859 0.349257 O\n0.794096 0.292468 0.511247 O\n0.291258 0.291859 0.150743 O\n0.207028 0.709599 0.369768 O\n0.575558 0.980630 0.930001 O\n0.705904 0.792468 0.511247 O\n0.294096 0.207532 0.488753 O\n0.208742 0.708141 0.650743 O\n0.291258 0.208141 0.650743 O\n0.292972 0.209599 0.369768 O\n0.205904 0.792468 0.988753 O\n0.207028 0.790401 0.869768 O\n0.075558 0.519370 0.069999 O\n0.292972 0.290401 0.869768 O\n0.053253 0.508227 0.788811 O\n0.924442 0.480630 0.930001 O\n0.553253 0.991773 0.211189 O\n0.946747 0.491773 0.211189 O\n0.553253 0.508227 0.711189 O\n0.424442 0.480630 0.569999 O\n0.705904 0.707532 0.011247 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.1371435109428205,
"density_atomic": 0.08730741093421712,
"volume": 778.8571356357762,
"volume_molar": 6.89762838636626,
"formula_full": "Ca16 Mn12 O40",
"formula_reduced": "Ca4Mn3O10",
"formula_anonymous": "A3B4C10",
"energy": -517.05956626,
"energy_per_atom": -7.603817150882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -469.56356626,
"band_gap": 0.2970999999999999,
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"updated_at": "2021-11-28T01:36:18.173000Z",
"spacegroup": 61
},
{
"id": "mp-23549",
"created_at": "2022-09-04T14:43:24.277616Z",
"structure_string": "Bi12 B20 O48\n1.0\n6.646164 0.000000 0.000000\n0.000000 7.888419 0.000000\n0.000000 0.000000 18.671838\nBi B O\n12 20 48\ndirect\n0.484476 0.518521 0.404051 Bi\n0.984476 0.981479 0.095949 Bi\n0.515524 0.018521 0.595949 Bi\n0.015524 0.481479 0.904051 Bi\n0.515524 0.481479 0.595949 Bi\n0.015524 0.018521 0.904051 Bi\n0.484476 0.981479 0.404051 Bi\n0.984476 0.518521 0.095949 Bi\n0.039799 0.750000 0.314493 Bi\n0.539799 0.750000 0.185507 Bi\n0.960201 0.250000 0.685507 Bi\n0.460201 0.250000 0.814493 Bi\n0.931350 0.750000 0.610017 B\n0.431350 0.750000 0.889983 B\n0.068650 0.250000 0.389983 B\n0.568650 0.250000 0.110017 B\n0.123849 0.402774 0.270192 B\n0.623849 0.097226 0.229808 B\n0.876151 0.902774 0.729808 B\n0.376151 0.597226 0.770192 B\n0.876151 0.597226 0.729808 B\n0.376151 0.902774 0.770192 B\n0.123849 0.097226 0.270192 B\n0.623849 0.402774 0.229808 B\n0.833404 0.750000 0.480688 B\n0.333404 0.750000 0.019312 B\n0.166596 0.250000 0.519312 B\n0.666596 0.250000 0.980688 B\n0.202550 0.750000 0.512459 B\n0.702550 0.750000 0.987541 B\n0.797450 0.250000 0.487541 B\n0.297450 0.250000 0.012459 B\n0.775753 0.750000 0.552132 O\n0.275753 0.750000 0.947868 O\n0.224247 0.250000 0.447868 O\n0.724247 0.250000 0.052132 O\n0.886225 0.750000 0.767338 O\n0.386225 0.750000 0.732662 O\n0.113775 0.250000 0.232662 O\n0.613775 0.250000 0.267338 O\n0.132918 0.750000 0.586087 O\n0.632918 0.750000 0.913913 O\n0.867082 0.250000 0.413913 O\n0.367082 0.250000 0.086087 O\n0.029967 0.750000 0.460048 O\n0.529967 0.750000 0.039952 O\n0.970033 0.250000 0.539952 O\n0.470033 0.250000 0.960048 O\n0.117623 0.404779 0.344371 O\n0.617623 0.095221 0.155629 O\n0.882377 0.904779 0.655629 O\n0.382377 0.595221 0.844371 O\n0.882377 0.595221 0.655629 O\n0.382377 0.904779 0.844371 O\n0.117623 0.095221 0.344371 O\n0.617623 0.404779 0.155629 O\n0.137819 0.552596 0.234319 O\n0.637819 0.947404 0.265681 O\n0.862181 0.052596 0.765681 O\n0.362181 0.447404 0.734319 O\n0.862181 0.447404 0.765681 O\n0.362181 0.052596 0.734319 O\n0.137819 0.947404 0.234319 O\n0.637819 0.552596 0.265681 O\n0.674824 0.406262 0.499599 O\n0.174824 0.093738 0.000401 O\n0.325176 0.906262 0.500401 O\n0.825176 0.593738 0.999599 O\n0.325176 0.593738 0.500401 O\n0.825176 0.906262 0.999599 O\n0.674824 0.093738 0.499599 O\n0.174824 0.406262 0.000401 O\n0.341432 0.750000 0.351618 O\n0.841432 0.750000 0.148382 O\n0.658568 0.250000 0.648382 O\n0.158568 0.250000 0.851618 O\n0.689722 0.750000 0.425545 O\n0.189722 0.750000 0.074455 O\n0.310278 0.250000 0.574455 O\n0.810278 0.250000 0.925545 O\n",
"nsites": 80,
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"elements": [
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"B",
"O"
],
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"density": 5.923382329160405,
"density_atomic": 0.08172254673043511,
"volume": 978.9220135770244,
"volume_molar": 7.36900769852934,
"formula_full": "Bi12 B20 O48",
"formula_reduced": "Bi3B5O12",
"formula_anonymous": "A3B5C12",
"energy": -612.60066806,
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"updated_at": "2021-11-28T01:36:18.735000Z",
"spacegroup": 62
},
{
"id": "mp-776980",
"created_at": "2022-09-04T14:43:15.829445Z",
"structure_string": "Mn12 O10 F14\n1.0\n5.178566 0.000000 0.000000\n0.006675 5.739241 0.000000\n0.655745 0.273853 14.407496\nMn O F\n12 10 14\ndirect\n0.032023 0.125264 0.009213 Mn\n0.508662 0.848700 0.168528 Mn\n0.993024 0.114546 0.330323 Mn\n0.489438 0.894042 0.503656 Mn\n0.987793 0.145486 0.666505 Mn\n0.489140 0.961676 0.826963 Mn\n0.008828 0.557955 0.167455 Mn\n0.525748 0.419354 0.008162 Mn\n0.473853 0.424921 0.661117 Mn\n0.961006 0.549210 0.496864 Mn\n0.499329 0.396024 0.325006 Mn\n0.020440 0.489421 0.831632 Mn\n0.265879 0.203841 0.744629 O\n0.839843 0.365107 0.077033 O\n0.181668 0.355874 0.260220 O\n0.157054 0.372665 0.587824 O\n0.219743 0.362547 0.941834 O\n0.802852 0.348651 0.396817 O\n0.785014 0.365228 0.730280 O\n0.651138 0.614248 0.566576 O\n0.681928 0.611425 0.237697 O\n0.334370 0.619318 0.098858 O\n0.656699 0.089501 0.249320 F\n0.368056 0.104306 0.091561 F\n0.700924 0.166449 0.922813 F\n0.685138 0.123842 0.586908 F\n0.335664 0.135468 0.409965 F\n0.696707 0.638343 0.903462 F\n0.296924 0.623848 0.424757 F\n0.320583 0.677162 0.758263 F\n0.841106 0.864819 0.418347 F\n0.860651 0.869945 0.085640 F\n0.832438 0.906056 0.745665 F\n0.153278 0.897376 0.587787 F\n0.190229 0.895388 0.926669 F\n0.152829 0.861995 0.251652 F\n",
"nsites": 36,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.208406442065824,
"density_atomic": 0.0840717360637147,
"volume": 428.2057405442062,
"volume_molar": 7.163097899436802,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -273.60450889,
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"updated_at": "2021-11-28T01:36:15.239000Z",
"spacegroup": 1
},
{
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