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{
"id": "mp-1258227",
"created_at": "2022-09-04T14:40:53.756299Z",
"structure_string": "Ca4 Al2 Ag2 O10\n1.0\n5.109469 -0.041080 -1.797393\n-0.604509 5.327483 -1.844896\n-0.107981 0.047014 8.878442\nCa Al Ag O\n4 2 2 10\ndirect\n0.123532 0.645123 0.241943 Ca\n0.421287 0.902779 0.755335 Ca\n0.921616 0.356881 0.755663 Ca\n0.622810 0.101185 0.241509 Ca\n0.274136 0.317169 0.500390 Al\n0.774079 0.687376 0.500256 Al\n0.513285 0.503755 0.000487 Ag\n0.012875 0.001781 0.000405 Ag\n0.597935 0.410780 0.500754 O\n0.098031 0.594401 0.500865 O\n0.594832 0.753383 0.315120 O\n0.295329 0.249071 0.683813 O\n0.094936 0.066181 0.315021 O\n0.795455 0.939127 0.683751 O\n0.273811 0.764425 0.934195 O\n0.265957 0.315702 0.070175 O\n0.767035 0.260538 0.071053 O\n0.772722 0.675212 0.933142 O\n",
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"elements": [
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"spacegroup": 9
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{
"id": "mp-1211673",
"created_at": "2022-09-04T14:40:53.624877Z",
"structure_string": "Li28 Mg32 Zn36\n1.0\n5.219986 -9.041280 0.000000\n5.219986 9.041280 0.000000\n0.000000 0.000000 17.456785\nLi Mg Zn\n28 32 36\ndirect\n0.081918 0.415465 0.250000 Li\n0.918082 0.584535 0.750000 Li\n0.584535 0.666453 0.250000 Li\n0.415465 0.081918 0.750000 Li\n0.415465 0.333547 0.750000 Li\n0.584535 0.918082 0.250000 Li\n0.333547 0.918082 0.250000 Li\n0.666453 0.584535 0.750000 Li\n0.666453 0.081918 0.750000 Li\n0.333547 0.415465 0.250000 Li\n0.918082 0.333547 0.750000 Li\n0.081918 0.666453 0.250000 Li\n0.333333 0.666667 0.623439 Li\n0.666667 0.333333 0.376561 Li\n0.666667 0.333333 0.123439 Li\n0.333333 0.666667 0.876561 Li\n0.251318 0.000000 0.000000 Li\n0.748682 0.000000 0.000000 Li\n0.000000 0.251318 0.000000 Li\n0.748682 0.000000 0.500000 Li\n0.000000 0.748682 0.000000 Li\n0.251318 0.000000 0.500000 Li\n0.748682 0.748682 0.000000 Li\n0.000000 0.748682 0.500000 Li\n0.251318 0.251318 0.000000 Li\n0.000000 0.251318 0.500000 Li\n0.251318 0.251318 0.500000 Li\n0.748682 0.748682 0.500000 Li\n0.166857 0.333714 0.656056 Mg\n0.833143 0.666286 0.343944 Mg\n0.666286 0.833143 0.656056 Mg\n0.833143 0.666286 0.156056 Mg\n0.333714 0.166857 0.343944 Mg\n0.166857 0.333714 0.843944 Mg\n0.166857 0.833143 0.656056 Mg\n0.333714 0.166857 0.156056 Mg\n0.833143 0.166857 0.343944 Mg\n0.666286 0.833143 0.843944 Mg\n0.833143 0.166857 0.156056 Mg\n0.166857 0.833143 0.843944 Mg\n0.499739 0.999479 0.094262 Mg\n0.500261 0.000521 0.905738 Mg\n0.000521 0.500261 0.094262 Mg\n0.500261 0.000521 0.594262 Mg\n0.999479 0.499739 0.905738 Mg\n0.499739 0.999479 0.405738 Mg\n0.499739 0.500261 0.094262 Mg\n0.999479 0.499739 0.594262 Mg\n0.500261 0.499739 0.905738 Mg\n0.000521 0.500261 0.405738 Mg\n0.500261 0.499739 0.594262 Mg\n0.499739 0.500261 0.405738 Mg\n0.333333 0.666667 0.153428 Mg\n0.666667 0.333333 0.846572 Mg\n0.666667 0.333333 0.653428 Mg\n0.333333 0.666667 0.346572 Mg\n0.000000 0.000000 0.097099 Mg\n0.000000 0.000000 0.902901 Mg\n0.000000 0.000000 0.597099 Mg\n0.000000 0.000000 0.402901 Mg\n0.167220 0.334440 0.124831 Zn\n0.832780 0.665560 0.875169 Zn\n0.665560 0.832780 0.124831 Zn\n0.832780 0.665560 0.624831 Zn\n0.334440 0.167220 0.875169 Zn\n0.167220 0.334440 0.375169 Zn\n0.167220 0.832780 0.124831 Zn\n0.334440 0.167220 0.624831 Zn\n0.832780 0.167220 0.875169 Zn\n0.665560 0.832780 0.375169 Zn\n0.832780 0.167220 0.624831 Zn\n0.167220 0.832780 0.375169 Zn\n0.583500 0.167000 0.250000 Zn\n0.416500 0.833000 0.750000 Zn\n0.833000 0.416500 0.250000 Zn\n0.167000 0.583500 0.750000 Zn\n0.583500 0.416500 0.250000 Zn\n0.416500 0.583500 0.750000 Zn\n0.249505 0.499009 0.001416 Zn\n0.750495 0.500991 0.998584 Zn\n0.500991 0.750495 0.001416 Zn\n0.750495 0.500991 0.501416 Zn\n0.499009 0.249505 0.998584 Zn\n0.249505 0.499009 0.498584 Zn\n0.249505 0.750495 0.001416 Zn\n0.499009 0.249505 0.501416 Zn\n0.750495 0.249505 0.998584 Zn\n0.500991 0.750495 0.498584 Zn\n0.750495 0.249505 0.501416 Zn\n0.249505 0.750495 0.498584 Zn\n0.083253 0.166506 0.250000 Zn\n0.916747 0.833494 0.750000 Zn\n0.833494 0.916747 0.250000 Zn\n0.166506 0.083253 0.750000 Zn\n0.083253 0.916747 0.250000 Zn\n0.916747 0.083253 0.750000 Zn\n",
"nsites": 96,
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"elements": [
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"Mg",
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"density": 3.352636366197971,
"density_atomic": 0.058260970786813644,
"volume": 1647.7583312382417,
"volume_molar": 10.336492301228537,
"formula_full": "Li28 Mg32 Zn36",
"formula_reduced": "Li7Mg8Zn9",
"formula_anonymous": "A7B8C9",
"energy": -164.24263583,
"energy_per_atom": -1.7108607898958335,
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"spacegroup": 194
},
{
"id": "mp-1228712",
"created_at": "2022-09-04T14:40:53.676805Z",
"structure_string": "Ba2 Fe1 P4 H1 O14\n1.0\n4.893255 0.056543 -0.698897\n-2.247615 6.930821 -2.511485\n-0.099319 -0.096635 8.975549\nBa Fe P H O\n2 1 4 1 14\ndirect\n0.382585 0.050203 0.766958 Ba\n0.607887 0.989253 0.244116 Ba\n0.493431 0.505261 0.499936 Fe\n0.916040 0.691606 0.867921 P\n0.104981 0.312450 0.129273 P\n0.963649 0.325363 0.642751 P\n0.032792 0.682439 0.359468 P\n0.737613 0.584235 0.038394 H\n0.860254 0.127266 0.649784 O\n0.117767 0.878383 0.344920 O\n0.936395 0.475068 0.813871 O\n0.053390 0.529466 0.189470 O\n0.728946 0.687705 0.998192 O\n0.300818 0.318301 0.017168 O\n0.208777 0.838199 0.948114 O\n0.807324 0.164112 0.051651 O\n0.749182 0.719807 0.725296 O\n0.237265 0.293489 0.290780 O\n0.760940 0.345524 0.505185 O\n0.246247 0.676759 0.501657 O\n0.277075 0.378470 0.634612 O\n0.722041 0.629239 0.373984 O\n",
"nsites": 22,
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"elements": [
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"Fe",
"P",
"H",
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],
"chemical_system": "Ba-Fe-H-O-P",
"density": 3.714306963682733,
"density_atomic": 0.07243190910351396,
"volume": 303.7335377776573,
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"formula_full": "Ba2 Fe1 P4 H1 O14",
"formula_reduced": "Ba2FeP4HO14",
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"energy": -167.220579,
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"updated_at": "2021-11-28T01:34:58.461000Z",
"spacegroup": 1
},
{
"id": "mp-30780",
"created_at": "2022-09-04T14:40:32.816395Z",
"structure_string": "Sr4 Mg4 Sn4\n1.0\n4.902729 0.000000 0.000000\n0.000000 8.235271 0.000000\n0.000000 0.000000 8.941866\nSr Mg Sn\n4 4 4\ndirect\n0.750000 0.988737 0.811786 Sr\n0.250000 0.511263 0.311786 Sr\n0.250000 0.011263 0.188214 Sr\n0.750000 0.488737 0.688214 Sr\n0.750000 0.353557 0.066910 Mg\n0.250000 0.646443 0.933090 Mg\n0.750000 0.853557 0.433090 Mg\n0.250000 0.146443 0.566910 Mg\n0.250000 0.777497 0.608365 Sn\n0.250000 0.277497 0.891635 Sn\n0.750000 0.722503 0.108365 Sn\n0.750000 0.222503 0.391635 Sn\n",
"nsites": 12,
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"elements": [
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"Mg",
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],
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"density": 4.243169321365696,
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"volume": 361.0305397872046,
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"formula_full": "Sr4 Mg4 Sn4",
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"formula_anonymous": "ABC",
"energy": -35.95294027,
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"spacegroup": 62
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{
"id": "mp-1213905",
"created_at": "2022-09-04T14:40:54.576683Z",
"structure_string": "Cs12 La4 Br24\n1.0\n8.892694 0.000000 0.000000\n0.000000 14.269478 0.000000\n0.000000 4.599112 14.256169\nCs La Br\n12 4 24\ndirect\n0.434727 0.734362 0.315358 Cs\n0.565273 0.265638 0.684642 Cs\n0.934727 0.765638 0.684642 Cs\n0.065273 0.234362 0.315358 Cs\n0.965425 0.641106 0.097922 Cs\n0.034575 0.358894 0.902078 Cs\n0.465425 0.858894 0.902078 Cs\n0.534575 0.141106 0.097922 Cs\n0.932905 0.887237 0.320776 Cs\n0.067095 0.112763 0.679224 Cs\n0.432905 0.612763 0.679224 Cs\n0.567095 0.387237 0.320776 Cs\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.499264 0.627890 0.119217 Br\n0.500736 0.372110 0.880783 Br\n0.999264 0.872110 0.880783 Br\n0.000736 0.127890 0.119217 Br\n0.296026 0.994542 0.346957 Br\n0.703974 0.005458 0.653043 Br\n0.796026 0.505458 0.653043 Br\n0.203974 0.494542 0.346957 Br\n0.789590 0.605201 0.349799 Br\n0.210410 0.394799 0.650201 Br\n0.289590 0.894799 0.650201 Br\n0.710410 0.105201 0.349799 Br\n0.639304 0.810892 0.500050 Br\n0.360696 0.189108 0.499950 Br\n0.139304 0.689108 0.499950 Br\n0.860696 0.310892 0.500050 Br\n0.181904 0.849591 0.133417 Br\n0.818096 0.150409 0.866583 Br\n0.681904 0.650409 0.866583 Br\n0.318096 0.349591 0.133417 Br\n0.723045 0.903197 0.099239 Br\n0.276955 0.096803 0.900761 Br\n0.223045 0.596803 0.900761 Br\n0.776955 0.403197 0.099239 Br\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.022111373551012167,
"volume": 1809.0237545721789,
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"formula_full": "Cs12 La4 Br24",
"formula_reduced": "Cs3LaBr6",
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"spacegroup": 14
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{
"id": "mp-1111136",
"created_at": "2022-09-04T14:40:30.084909Z",
"structure_string": "K2 Rb1 Au1 Cl6\n1.0\n0.000000 5.574106 5.574106\n5.574106 0.000000 5.574106\n5.574106 5.574106 0.000000\nK Rb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.774798 0.225202 0.225202 Cl\n0.225202 0.225202 0.774798 Cl\n0.225202 0.774798 0.774798 Cl\n0.225202 0.774798 0.225202 Cl\n0.774798 0.225202 0.774798 Cl\n0.774798 0.774798 0.225202 Cl\n",
"nsites": 10,
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"elements": [
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"Au",
"Cl"
],
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"density": 2.748605859800439,
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"volume": 346.38227901051505,
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"formula_full": "K2 Rb1 Au1 Cl6",
"formula_reduced": "K2RbAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -32.59480222,
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"updated_at": "2021-11-28T01:34:58.451000Z",
"spacegroup": 225
},
{
"id": "mp-1208634",
"created_at": "2022-09-04T14:40:56.670041Z",
"structure_string": "Sr2 Li2 Cr2 F12\n1.0\n2.643616 -4.578877 0.000000\n2.643616 4.578877 0.000000\n0.000000 0.000000 10.515217\nSr Li Cr F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.644321 0.018064 0.645367 F\n0.355679 0.981936 0.354633 F\n0.981936 0.626257 0.645367 F\n0.644321 0.626257 0.854633 F\n0.018064 0.373743 0.354633 F\n0.355679 0.373743 0.145367 F\n0.373743 0.355679 0.645367 F\n0.981936 0.355679 0.854633 F\n0.626257 0.644321 0.354633 F\n0.018064 0.644321 0.145367 F\n0.373743 0.018064 0.854633 F\n0.626257 0.981936 0.145367 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "Cr-F-Li-Sr",
"density": 3.3990726820609707,
"density_atomic": 0.0707077342102139,
"volume": 254.56903973879366,
"volume_molar": 8.516947724694717,
"formula_full": "Sr2 Li2 Cr2 F12",
"formula_reduced": "SrLiCrF6",
"formula_anonymous": "ABCD6",
"energy": -112.66640634,
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},
{
"id": "mp-775145",
"created_at": "2022-09-04T14:40:57.462611Z",
"structure_string": "Li4 Nb3 Cu3 Sn2 O16\n1.0\n6.222076 0.077991 0.140913\n-3.043511 5.270944 -0.000322\n0.229437 0.131834 9.999549\nLi Nb Cu Sn O\n4 3 3 2 16\ndirect\n0.339494 0.669795 0.913282 Li\n0.003513 0.001867 0.997547 Li\n0.045947 0.022874 0.478315 Li\n0.686327 0.343197 0.387093 Li\n0.660500 0.830259 0.219360 Nb\n0.820294 0.658122 0.712958 Nb\n0.820161 0.162324 0.712736 Nb\n0.171003 0.828799 0.208492 Cu\n0.171068 0.342246 0.208510 Cu\n0.353276 0.176470 0.717584 Cu\n0.303501 0.651743 0.477842 Sn\n0.634751 0.317317 0.000631 Sn\n0.142698 0.821480 0.596143 O\n0.044936 0.522495 0.333479 O\n0.347319 0.673731 0.111612 O\n0.998646 0.999276 0.295479 O\n0.979517 0.989857 0.808462 O\n0.142707 0.321220 0.596170 O\n0.520684 0.975291 0.358061 O\n0.520455 0.545187 0.357974 O\n0.298059 0.149016 0.094696 O\n0.666065 0.833034 0.610127 O\n0.537305 0.500492 0.846652 O\n0.537386 0.036800 0.846671 O\n0.711002 0.355564 0.596979 O\n0.793764 0.655257 0.094552 O\n0.955812 0.477971 0.831792 O\n0.793810 0.138617 0.094640 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.982869285425426,
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"volume": 330.0942137255021,
"volume_molar": 7.0995493539874905,
"formula_full": "Li4 Nb3 Cu3 Sn2 O16",
"formula_reduced": "Li4Nb3Cu3(SnO8)2",
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"spacegroup": 8
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{
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