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{
"id": "mp-1196420",
"created_at": "2022-09-04T14:40:44.067118Z",
"structure_string": "K4 Zr2 H24 N12\n1.0\n-3.446149 -5.968906 0.000000\n-6.892299 0.000000 0.000000\n-3.446149 -1.989635 -11.450926\nK Zr H N\n4 2 24 12\ndirect\n0.634321 0.634321 0.097038 K\n0.134321 0.134321 0.597038 K\n0.365679 0.365679 0.902962 K\n0.865679 0.865679 0.402962 K\n0.750000 0.750000 0.750000 Zr\n0.250000 0.250000 0.250000 Zr\n0.057135 0.280075 0.841239 H\n0.821551 0.057135 0.841239 H\n0.280075 0.821551 0.841239 H\n0.780075 0.557135 0.341239 H\n0.321551 0.780075 0.341239 H\n0.557135 0.321551 0.341239 H\n0.942865 0.719925 0.158761 H\n0.178449 0.942865 0.158761 H\n0.719925 0.178449 0.158761 H\n0.219925 0.442865 0.658761 H\n0.678449 0.219925 0.658761 H\n0.442865 0.678449 0.658761 H\n0.811132 0.349221 0.926624 H\n0.913024 0.811132 0.926624 H\n0.349221 0.913024 0.926624 H\n0.849221 0.311132 0.426624 H\n0.413024 0.849221 0.426624 H\n0.311132 0.413024 0.426624 H\n0.188868 0.650779 0.073376 H\n0.086976 0.188868 0.073376 H\n0.650779 0.086976 0.073376 H\n0.150779 0.688868 0.573376 H\n0.586976 0.150779 0.573376 H\n0.688868 0.586976 0.573376 H\n0.907590 0.416447 0.864476 N\n0.811486 0.907590 0.864476 N\n0.416447 0.811486 0.864476 N\n0.916447 0.407590 0.364476 N\n0.311486 0.916447 0.364476 N\n0.407590 0.311486 0.364476 N\n0.092410 0.583553 0.135524 N\n0.188514 0.092410 0.135524 N\n0.583553 0.188514 0.135524 N\n0.083553 0.592410 0.635524 N\n0.688514 0.083553 0.635524 N\n0.592410 0.688514 0.635524 N\n",
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"formula_full": "K4 Zr2 H24 N12",
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"updated_at": "2021-11-28T01:35:10.564000Z",
"spacegroup": 167
},
{
"id": "mp-561635",
"created_at": "2022-09-04T14:39:11.680525Z",
"structure_string": "Cs4 Sm4 Si4 S16\n1.0\n6.496233 0.000000 0.000000\n0.000000 6.803026 0.000000\n0.000000 0.000000 18.059054\nCs Sm Si S\n4 4 4 16\ndirect\n0.003508 0.506430 0.466472 Cs\n0.496492 0.493570 0.966472 Cs\n0.996492 0.006430 0.033528 Cs\n0.503508 0.993570 0.533528 Cs\n0.207517 0.520764 0.728290 Sm\n0.707517 0.979236 0.271710 Sm\n0.792483 0.020764 0.771710 Sm\n0.292483 0.479236 0.228290 Sm\n0.790012 0.515676 0.167717 Si\n0.290012 0.984324 0.832283 Si\n0.709988 0.484324 0.667717 Si\n0.209988 0.015676 0.332283 Si\n0.549519 0.988828 0.902856 S\n0.608610 0.253449 0.155642 S\n0.112768 0.070323 0.221343 S\n0.428894 0.244328 0.353782 S\n0.387232 0.929677 0.721343 S\n0.391390 0.753449 0.344358 S\n0.891390 0.746551 0.655642 S\n0.612768 0.429677 0.778657 S\n0.950481 0.011172 0.402856 S\n0.571106 0.744328 0.146218 S\n0.049519 0.511172 0.097144 S\n0.071106 0.755672 0.853782 S\n0.108610 0.246551 0.844358 S\n0.928894 0.255672 0.646218 S\n0.450481 0.488828 0.597144 S\n0.887232 0.570323 0.278657 S\n",
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"elements": [
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"Si",
"S"
],
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"density": 3.658633203247864,
"density_atomic": 0.03508320899670396,
"volume": 798.1025909753745,
"volume_molar": 17.165307656337184,
"formula_full": "Cs4 Sm4 Si4 S16",
"formula_reduced": "CsSmSiS4",
"formula_anonymous": "ABCD4",
"energy": -158.88812709,
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"updated_at": "2021-11-28T01:34:42.983000Z",
"spacegroup": 19
},
{
"id": "mp-1193131",
"created_at": "2022-09-04T14:45:40.039332Z",
"structure_string": "Cs4 Pb2 N4 Cl4 O12\n1.0\n-2.884099 2.884099 16.584073\n2.884099 -2.884099 16.584073\n2.884099 2.884099 -16.584073\nCs Pb N Cl O\n4 2 4 4 12\ndirect\n0.822809 0.322809 0.500000 Cs\n0.072809 0.072809 0.000000 Cs\n0.927191 0.927191 0.000000 Cs\n0.677191 0.177191 0.500000 Cs\n0.250000 0.750000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.402146 0.402146 0.000000 N\n0.152146 0.652146 0.500000 N\n0.347854 0.847854 0.500000 N\n0.597854 0.597854 0.000000 N\n0.259479 0.259479 0.000000 Cl\n0.009479 0.509479 0.500000 Cl\n0.490521 0.990521 0.500000 Cl\n0.740521 0.740521 0.000000 Cl\n0.612792 0.421851 0.190941 O\n0.230910 0.421851 0.809059 O\n0.171851 0.862792 0.690941 O\n0.171851 0.480910 0.309059 O\n0.137208 0.828149 0.309059 O\n0.519090 0.828149 0.690941 O\n0.578149 0.387208 0.809059 O\n0.578149 0.769090 0.190941 O\n0.364432 0.364432 0.000000 O\n0.114432 0.614432 0.500000 O\n0.385568 0.885568 0.500000 O\n0.635568 0.635568 0.000000 O\n",
"nsites": 26,
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"elements": [
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"N",
"Cl",
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],
"chemical_system": "Cl-Cs-N-O-Pb",
"density": 4.020095591803303,
"density_atomic": 0.04711962526885827,
"volume": 551.7870707088073,
"volume_molar": 12.780536189832732,
"formula_full": "Cs4 Pb2 N4 Cl4 O12",
"formula_reduced": "Cs2PbN2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -149.36995824,
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"updated_at": "2021-11-28T01:37:02.347000Z",
"spacegroup": 141
},
{
"id": "mp-753401",
"created_at": "2022-09-04T14:40:14.316852Z",
"structure_string": "Sc4 Ti2 O10\n1.0\n1.939997 -5.116919 0.000000\n1.939997 5.116919 0.000000\n0.000000 0.000000 10.350562\nSc Ti O\n4 2 10\ndirect\n0.636993 0.363007 0.436612 Sc\n0.694093 0.305907 0.749603 Sc\n0.305907 0.694093 0.249603 Sc\n0.363007 0.636993 0.936612 Sc\n0.633595 0.366405 0.059118 Ti\n0.366405 0.633595 0.559118 Ti\n0.553963 0.446037 0.891575 O\n0.813957 0.186043 0.570273 O\n0.729782 0.270218 0.242009 O\n0.801220 0.198780 0.931842 O\n0.536426 0.463574 0.618969 O\n0.270218 0.729782 0.742009 O\n0.186043 0.813957 0.070273 O\n0.446037 0.553963 0.391575 O\n0.463574 0.536426 0.118969 O\n0.198780 0.801220 0.431842 O\n",
"nsites": 16,
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"elements": [
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"density": 3.519534538342424,
"density_atomic": 0.0778603685849143,
"volume": 205.49607317297048,
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"formula_full": "Sc4 Ti2 O10",
"formula_reduced": "Sc2TiO5",
"formula_anonymous": "AB2C5",
"energy": -151.51029423,
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"updated_at": "2021-11-28T01:34:56.713000Z",
"spacegroup": 36
},
{
"id": "mp-1105335",
"created_at": "2022-09-04T14:39:32.159801Z",
"structure_string": "K2 Y2 Mn2 W2 O12\n1.0\n5.549377 0.000000 -0.067367\n0.000000 5.730434 0.000000\n0.004834 0.000000 8.297493\nK Y Mn W O\n2 2 2 2 12\ndirect\n0.245563 0.748556 0.003614 K\n0.754437 0.248556 0.996386 K\n0.258310 0.837092 0.501851 Y\n0.741690 0.337092 0.498149 Y\n0.748865 0.780563 0.251598 Mn\n0.251135 0.280563 0.748402 Mn\n0.765352 0.769634 0.744351 W\n0.234648 0.269634 0.255649 W\n0.564892 0.042488 0.677227 O\n0.435108 0.542488 0.322773 O\n0.526069 0.077014 0.324792 O\n0.473931 0.577014 0.675208 O\n0.944636 0.446409 0.247406 O\n0.055364 0.946409 0.752594 O\n0.925745 0.470994 0.756356 O\n0.074255 0.970994 0.243644 O\n0.856293 0.730128 0.503731 O\n0.143707 0.230128 0.496269 O\n0.710183 0.780511 0.966668 O\n0.289817 0.280511 0.033332 O\n",
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"density_atomic": 0.07579634863680192,
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"formula_full": "K2 Y2 Mn2 W2 O12",
"formula_reduced": "KYMnWO6",
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"spacegroup": 4
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{
"id": "mp-560270",
"created_at": "2022-09-04T14:46:28.155957Z",
"structure_string": "Cs4 Cr4 Cl4 O12\n1.0\n6.197467 0.000000 0.000000\n0.000000 9.012256 0.000000\n0.000000 0.000000 10.221999\nCs Cr Cl O\n4 4 4 12\ndirect\n0.750000 0.882217 0.792527 Cs\n0.250000 0.382217 0.707473 Cs\n0.750000 0.617783 0.292527 Cs\n0.250000 0.117783 0.207473 Cs\n0.250000 0.762875 0.516907 Cr\n0.750000 0.237125 0.483093 Cr\n0.250000 0.737125 0.016907 Cr\n0.750000 0.262875 0.983093 Cr\n0.250000 0.517073 0.109493 Cl\n0.250000 0.982927 0.609493 Cl\n0.750000 0.017073 0.390507 Cl\n0.750000 0.482927 0.890507 Cl\n0.750000 0.215206 0.640859 O\n0.750000 0.284794 0.140859 O\n0.465617 0.826387 0.062262 O\n0.250000 0.715206 0.859141 O\n0.965617 0.326387 0.437738 O\n0.250000 0.784794 0.359141 O\n0.534383 0.173613 0.937738 O\n0.034383 0.673613 0.562262 O\n0.465617 0.673613 0.562262 O\n0.965617 0.173613 0.937738 O\n0.534383 0.326387 0.437738 O\n0.034383 0.826387 0.062262 O\n",
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"volume": 570.9309370348934,
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"formula_full": "Cs4 Cr4 Cl4 O12",
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"formula_anonymous": "ABCD3",
"energy": -152.65793069,
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{
"id": "mp-616566",
"created_at": "2022-09-04T14:42:37.888048Z",
"structure_string": "Li8 V4 P4 O24\n1.0\n4.702412 0.000000 0.000000\n0.000000 8.651412 0.000000\n0.000000 0.000000 10.505935\nLi V P O\n8 4 4 24\ndirect\n0.978380 0.825572 0.912672 Li\n0.021620 0.325572 0.087328 Li\n0.478380 0.325572 0.587328 Li\n0.521620 0.825572 0.412672 Li\n0.466041 0.122697 0.866144 Li\n0.533959 0.622697 0.133856 Li\n0.966041 0.622697 0.633856 Li\n0.033959 0.122697 0.366144 Li\n0.482632 0.004948 0.110868 V\n0.517368 0.504948 0.889132 V\n0.982632 0.504948 0.389132 V\n0.017368 0.004948 0.610868 V\n0.415185 0.807751 0.718486 P\n0.584815 0.307751 0.281514 P\n0.915185 0.307751 0.781514 P\n0.084815 0.807751 0.218486 P\n0.311767 0.651981 0.779767 O\n0.688233 0.151981 0.220233 O\n0.811767 0.151981 0.720233 O\n0.188233 0.651981 0.279767 O\n0.265410 0.814271 0.583716 O\n0.734590 0.314271 0.416284 O\n0.765410 0.314271 0.916284 O\n0.234590 0.814271 0.083716 O\n0.761233 0.817064 0.215230 O\n0.238767 0.317064 0.784770 O\n0.261233 0.317064 0.284770 O\n0.738767 0.817064 0.715230 O\n0.261364 0.943955 0.786632 O\n0.738636 0.443955 0.213368 O\n0.761364 0.443955 0.713368 O\n0.238636 0.943955 0.286632 O\n0.702651 0.974591 0.988558 O\n0.297349 0.474591 0.011442 O\n0.202651 0.474591 0.511442 O\n0.797349 0.974591 0.488558 O\n0.255098 0.131810 0.049161 O\n0.744902 0.631810 0.950839 O\n0.755098 0.631810 0.450839 O\n0.244902 0.131810 0.549161 O\n",
"nsites": 40,
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"chemical_system": "Li-O-P-V",
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"density_atomic": 0.0935874491617376,
"volume": 427.4077385192121,
"volume_molar": 6.434773908189923,
"formula_full": "Li8 V4 P4 O24",
"formula_reduced": "Li2VPO6",
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"energy": -294.90296322,
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{
"id": "mp-555088",
"created_at": "2022-09-04T14:42:27.588884Z",
"structure_string": "Nd8 S6 Br12\n1.0\n3.465242 14.878501 0.000000\n-3.465242 14.878501 0.000000\n0.000000 0.585529 7.183160\nNd S Br\n8 6 12\ndirect\n0.252680 0.633304 0.985074 Nd\n0.477925 0.864187 0.906155 Nd\n0.522075 0.135813 0.093845 Nd\n0.747320 0.366696 0.014926 Nd\n0.135813 0.522075 0.593845 Nd\n0.633304 0.252680 0.485074 Nd\n0.864187 0.477925 0.406155 Nd\n0.366696 0.747320 0.514926 Nd\n0.434684 0.332411 0.790756 S\n0.550395 0.449605 0.750000 S\n0.667589 0.565316 0.709244 S\n0.565316 0.667589 0.209244 S\n0.332411 0.434684 0.290756 S\n0.449605 0.550395 0.250000 S\n0.841285 0.055190 0.110020 Br\n0.158715 0.944810 0.889980 Br\n0.749758 0.938268 0.445580 Br\n0.817749 0.652056 0.685212 Br\n0.061732 0.250242 0.054420 Br\n0.250242 0.061732 0.554420 Br\n0.944810 0.158715 0.389980 Br\n0.055190 0.841285 0.610020 Br\n0.938268 0.749758 0.945580 Br\n0.347944 0.182251 0.814788 Br\n0.652056 0.817749 0.185212 Br\n0.182251 0.347944 0.314788 Br\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Nd8 S6 Br12",
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"spacegroup": 15
},
{
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Cl\n0.521873 0.106427 0.705690 Cl\n0.893573 0.478127 0.794310 Cl\n0.478127 0.893573 0.294310 Cl\n0.106427 0.521873 0.205690 Cl\n",
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{
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"structure_string": "Tl4 Te6 O14\n1.0\n6.967504 0.000000 0.000000\n-2.849374 7.077917 0.000000\n-3.395260 -1.950994 9.584187\nTl Te O\n4 6 14\ndirect\n0.886836 0.145639 0.830282 Tl\n0.295534 0.040508 0.565956 Tl\n0.113164 0.854361 0.169718 Tl\n0.704466 0.959492 0.434044 Tl\n0.487718 0.209147 0.989617 Te\n0.135351 0.352182 0.237721 Te\n0.259589 0.506205 0.664653 Te\n0.864649 0.647818 0.762279 Te\n0.512282 0.790853 0.010383 Te\n0.740411 0.493795 0.335347 Te\n0.056895 0.469860 0.370922 O\n0.557230 0.460199 0.691652 O\n0.168359 0.150575 0.324423 O\n0.350095 0.904761 0.877134 O\n0.831641 0.849425 0.675577 O\n0.322216 0.534533 0.865451 O\n0.677784 0.465467 0.134549 O\n0.649905 0.095239 0.122866 O\n0.890854 0.760987 0.366538 O\n0.442770 0.539801 0.308348 O\n0.943105 0.530140 0.629078 O\n0.764503 0.843659 0.964993 O\n0.109146 0.239013 0.633462 O\n0.235497 0.156341 0.035007 O\n",
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{
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{
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"structure_string": "Li2 Ca1 Ta2 O7\n1.0\n-1.977550 1.977550 9.309375\n1.977550 -1.977550 9.309375\n1.977550 1.977550 -9.309375\nLi Ca Ta O\n2 1 2 7\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.611470 0.611470 0.000000 Ta\n0.388530 0.388530 0.000000 Ta\n0.599646 0.099646 0.500000 O\n0.286188 0.286188 0.000000 O\n0.900354 0.400354 0.500000 O\n0.400354 0.900354 0.500000 O\n0.713812 0.713812 0.000000 O\n0.099646 0.599646 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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]
}