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{
"id": "mp-973572",
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"structure_string": "La2 Tl1 Hg1\n1.0\n0.000000 3.964642 3.964642\n3.964642 0.000000 3.964642\n3.964642 3.964642 0.000000\nLa Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
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{
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"formula_full": "Cr2 Cu5 P4 O18",
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"formula_anonymous": "A2B4C5D18",
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"updated_at": "2021-11-28T01:35:41.870000Z",
"spacegroup": 12
},
{
"id": "mp-1291754",
"created_at": "2022-09-04T14:42:16.077937Z",
"structure_string": "Li4 Mn2 Co6 O16\n1.0\n2.967309 5.143857 0.001259\n-2.902799 1.678821 4.966931\n5.642694 -3.259612 4.838743\nLi Mn Co O\n4 2 6 16\ndirect\n0.994278 0.000933 0.499612 Li\n0.505231 0.498689 0.000701 Li\n0.504041 0.001129 0.499553 Li\n0.996240 0.498907 0.000121 Li\n0.505500 0.500187 0.500155 Mn\n0.992712 0.999559 0.000059 Mn\n0.497849 0.999145 0.999632 Co\n0.001280 0.500738 0.500354 Co\n0.250433 0.749243 0.250038 Co\n0.750212 0.250202 0.750030 Co\n0.750299 0.749603 0.250004 Co\n0.250583 0.250869 0.750032 Co\n0.517811 0.963275 0.235310 O\n0.981597 0.463517 0.735483 O\n0.518686 0.037671 0.763855 O\n0.982971 0.535935 0.264845 O\n0.982904 0.035083 0.761006 O\n0.515524 0.534074 0.261678 O\n0.984680 0.966013 0.238271 O\n0.516999 0.465835 0.739574 O\n0.737860 0.271809 0.515450 O\n0.233770 0.774552 0.010617 O\n0.266423 0.274688 0.512548 O\n0.762575 0.768096 0.017104 O\n0.737186 0.730125 0.482753 O\n0.233954 0.225557 0.987213 O\n0.266385 0.725298 0.489669 O\n0.762019 0.229268 0.984334 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.299950294286429,
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"formula_full": "Li4 Mn2 Co6 O16",
"formula_reduced": "Li2MnCo3O8",
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"energy": -192.11813686,
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"updated_at": "2021-11-28T01:35:39.077000Z",
"spacegroup": 13
},
{
"id": "mp-7940",
"created_at": "2022-09-04T14:42:16.083874Z",
"structure_string": "K2 Nb2 Se4\n1.0\n1.818516 -3.149762 0.000000\n1.818516 3.149762 0.000000\n0.000000 0.000000 16.368432\nK Nb Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.333333 0.666667 0.150441 Se\n0.333333 0.666667 0.349559 Se\n0.666667 0.333333 0.650441 Se\n0.666667 0.333333 0.849559 Se\n",
"nsites": 8,
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"elements": [
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"density": 5.134904131363613,
"density_atomic": 0.04266365385501307,
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"formula_full": "K2 Nb2 Se4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:31.350000Z",
"spacegroup": 194
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{
"id": "mp-1026757",
"created_at": "2022-09-04T14:42:16.086188Z",
"structure_string": "Rb1 La1 Mg14\n1.0\n6.839502 0.000000 -0.000000\n-3.419751 5.923182 -0.000000\n0.000000 0.000000 10.517598\nRb La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 La\n0.173298 0.836648 0.125000 Mg\n0.171165 0.835582 0.625000 Mg\n0.663352 0.326702 0.125000 Mg\n0.664418 0.328835 0.625000 Mg\n0.663352 0.836648 0.125000 Mg\n0.664418 0.835582 0.625000 Mg\n0.341914 0.158086 0.370402 Mg\n0.341914 0.158086 0.879598 Mg\n0.341914 0.683830 0.370402 Mg\n0.341914 0.683830 0.879598 Mg\n0.816170 0.158086 0.370402 Mg\n0.816170 0.158086 0.879598 Mg\n0.833333 0.666667 0.373974 Mg\n0.833333 0.666667 0.876026 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "La-Mg-Rb",
"density": 2.2005291607923247,
"density_atomic": 0.03755120320794579,
"volume": 426.08488232447417,
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"formula_full": "Rb1 La1 Mg14",
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"formula_anonymous": "ABC14",
"energy": -26.38193168,
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"updated_at": "2021-11-28T01:35:45.612000Z",
"spacegroup": 187
},
{
"id": "mp-1187846",
"created_at": "2022-09-04T14:42:16.088162Z",
"structure_string": "Y1 Ho1 In2\n1.0\n0.000000 3.750353 3.750353\n3.750353 0.000000 3.750353\n3.750353 3.750353 0.000000\nY Ho In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
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"elements": [
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"formula_full": "Y1 Ho1 In2",
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"spacegroup": 225
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{
"id": "mp-1784837",
"created_at": "2022-09-04T14:42:16.133043Z",
"structure_string": "Mg1 Cr2 F12\n1.0\n4.537498 -0.017992 2.836823\n3.130038 8.467244 5.668371\n-0.024469 -0.020215 5.347176\nMg Cr F\n1 2 12\ndirect\n0.500000 0.750000 0.500000 Mg\n0.997140 0.010063 0.989511 Cr\n0.002860 0.489937 0.010489 Cr\n0.318763 0.072448 0.769906 F\n0.322208 0.575734 0.764157 F\n0.147118 0.385637 0.317290 F\n0.151834 0.881956 0.321601 F\n0.233090 0.341584 0.849211 F\n0.235615 0.838395 0.849074 F\n0.852882 0.114363 0.682710 F\n0.848166 0.618044 0.678399 F\n0.681237 0.427552 0.230094 F\n0.677792 0.924266 0.235843 F\n0.766910 0.158416 0.150789 F\n0.764385 0.661605 0.150926 F\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Cr-F-Mg",
"density": 2.862588355834967,
"density_atomic": 0.07257917201471492,
"volume": 206.67086140027686,
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"formula_full": "Mg1 Cr2 F12",
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"energy": -83.15374806,
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{
"id": "mp-557366",
"created_at": "2022-09-04T14:42:16.111304Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.540262 0.000000 0.000000\n0.000000 7.376335 0.000000\n0.000000 0.000000 14.370642\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.278998 Na\n0.250000 0.500000 0.221002 Na\n0.750000 0.500000 0.778998 Na\n0.250000 0.500000 0.721002 Na\n0.750000 0.000000 0.428428 Cd\n0.250000 0.000000 0.571572 Cd\n0.750000 0.000000 0.928428 Cd\n0.250000 0.000000 0.071572 Cd\n0.000000 0.950832 0.750000 H\n0.000000 0.049168 0.250000 H\n0.291990 0.331900 0.430233 H\n0.500000 0.950832 0.250000 H\n0.208010 0.668100 0.430233 H\n0.791990 0.331900 0.569767 H\n0.708010 0.668100 0.569767 H\n0.500000 0.049168 0.750000 H\n0.791990 0.668100 0.069767 H\n0.291990 0.668100 0.930233 H\n0.208010 0.331900 0.930233 H\n0.708010 0.331900 0.069767 H\n0.631870 0.704601 0.087012 C\n0.000000 0.101314 0.750000 C\n0.868130 0.295399 0.087012 C\n0.500000 0.898686 0.750000 C\n0.500000 0.101314 0.250000 C\n0.631870 0.295399 0.587012 C\n0.000000 0.898686 0.250000 C\n0.368130 0.295399 0.912988 C\n0.868130 0.704601 0.587012 C\n0.368130 0.704601 0.412988 C\n0.131870 0.295399 0.412988 C\n0.131870 0.704601 0.912988 C\n0.461475 0.385674 0.853167 O\n0.440820 0.157927 0.957813 O\n0.606151 0.182167 0.311456 O\n0.059180 0.157927 0.457813 O\n0.038525 0.614326 0.853167 O\n0.940820 0.842073 0.542187 O\n0.440820 0.842073 0.457813 O\n0.606151 0.817833 0.811456 O\n0.893849 0.182167 0.811456 O\n0.559180 0.842073 0.042187 O\n0.393849 0.817833 0.688544 O\n0.961475 0.614326 0.646833 O\n0.961475 0.385674 0.146833 O\n0.106151 0.817833 0.188544 O\n0.538525 0.385674 0.646833 O\n0.106151 0.182167 0.688544 O\n0.393849 0.182167 0.188544 O\n0.559180 0.157927 0.542187 O\n0.059180 0.842073 0.957813 O\n0.538525 0.614326 0.146833 O\n0.893849 0.817833 0.311456 O\n0.940820 0.157927 0.042187 O\n0.038525 0.385674 0.353167 O\n0.461475 0.614326 0.353167 O\n",
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"volume": 693.2852316026618,
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"formula_full": "Na4 Cd4 H12 C12 O24",
"formula_reduced": "NaCdH3(CO2)3",
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"spacegroup": 54
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{
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"created_at": "2022-09-04T14:42:16.114935Z",
"structure_string": "Mn2 I4 O12\n1.0\n5.330240 0.000000 0.000000\n0.000000 4.916875 -2.857067\n0.000000 4.844937 8.454957\nMn I O\n2 4 12\ndirect\n0.817910 0.732863 0.245116 Mn\n0.317910 0.267137 0.754884 Mn\n0.739023 0.236853 0.433147 I\n0.239023 0.763147 0.566853 I\n0.720381 0.770302 0.898420 I\n0.220381 0.229698 0.101580 I\n0.604470 0.650349 0.061046 O\n0.104470 0.349651 0.938954 O\n0.035004 0.844931 0.422539 O\n0.535004 0.155069 0.577461 O\n0.585316 0.512858 0.381504 O\n0.085316 0.487142 0.618496 O\n0.544555 0.048448 0.896441 O\n0.044555 0.951552 0.103559 O\n0.532970 0.596862 0.775362 O\n0.032970 0.403138 0.224638 O\n0.595620 0.040465 0.304280 O\n0.095620 0.959535 0.695720 O\n",
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"density": 4.550828011593531,
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"volume": 295.3713922074074,
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{
"id": "mp-1207178",
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"structure_string": "Th2 As1 Se2\n1.0\n3.274044 0.000000 0.000000\n0.000000 3.274044 0.000000\n0.000000 0.000000 15.812156\nTh As Se\n2 1 2\ndirect\n0.500000 0.500000 0.187541 Th\n0.500000 0.500000 0.812459 Th\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.638535 Se\n0.500000 0.500000 0.361465 Se\n",
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{
"id": "mp-1220525",
"created_at": "2022-09-04T14:42:16.131843Z",
"structure_string": "Nb5 Si6 Mo5\n1.0\n0.000000 0.000000 5.046349\n-4.933118 4.912093 2.523174\n-4.928198 -4.907151 -2.523174\nNb Si Mo\n5 6 5\ndirect\n0.277909 0.298262 0.854080 Nb\n0.777083 0.146380 0.700545 Nb\n0.224292 0.852037 0.300621 Nb\n0.250606 0.499889 0.500569 Nb\n0.750075 0.499889 0.500569 Nb\n0.254181 0.996683 0.001165 Si\n0.750301 0.996683 0.001165 Si\n0.330074 0.501770 0.161918 Si\n0.668701 0.503859 0.841260 Si\n0.830570 0.835649 0.496789 Si\n0.167769 0.163590 0.499128 Si\n0.424064 0.854540 0.702667 Mo\n0.571809 0.148310 0.291929 Mo\n0.924974 0.296342 0.146289 Mo\n0.073950 0.706017 0.853917 Mo\n0.723643 0.700103 0.147389 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"Si",
"Mo"
],
"chemical_system": "Mo-Nb-Si",
"density": 7.562834633451486,
"density_atomic": 0.06548772100126389,
"volume": 244.3206108774377,
"volume_molar": 9.195831932956981,
"formula_full": "Nb5 Si6 Mo5",
"formula_reduced": "Nb5Si6Mo5",
"formula_anonymous": "A5B5C6",
"energy": -144.80804651000005,
"energy_per_atom": -9.050502906875003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.23404651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.887000Z",
"spacegroup": 8
},
{
"id": "mp-838",
"created_at": "2022-09-04T14:42:16.134856Z",
"structure_string": "Cu3 Sn1\n1.0\n0.000000 3.083025 3.083025\n3.083025 0.000000 3.083025\n3.083025 3.083025 0.000000\nCu Sn\n3 1\ndirect\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn",
"density": 8.764664069004965,
"density_atomic": 0.06824940294542406,
"volume": 58.60857131891129,
"volume_molar": 8.823726655624565,
"formula_full": "Cu3 Sn1",
"formula_reduced": "Cu3Sn",
"formula_anonymous": "AB3",
"energy": -16.0593391,
"energy_per_atom": -4.014834775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.0593391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003903,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.881000Z",
"spacegroup": 225
}
]
}