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{
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{
"id": "mp-1188846",
"created_at": "2022-09-04T14:44:26.663944Z",
"structure_string": "Eu1 Mg2 H5\n1.0\n3.687119 0.000000 0.000000\n0.000000 3.687119 0.000000\n0.000000 0.000000 7.737950\nEu Mg H\n1 2 5\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.293418 Mg\n0.500000 0.500000 0.706582 Mg\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.213634 H\n0.000000 0.500000 0.786366 H\n0.500000 0.000000 0.213634 H\n0.500000 0.000000 0.786366 H\n",
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{
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"structure_string": "Ba5 Tm8 Zn4 O21\n1.0\n-6.877899 6.877899 2.850880\n6.877899 -6.877899 2.850880\n6.877899 6.877899 -2.850880\nBa Tm Zn O\n5 8 4 21\ndirect\n0.140279 0.536035 0.676314 Ba\n0.536035 0.859721 0.395756 Ba\n0.463965 0.140279 0.604244 Ba\n0.859721 0.463965 0.323686 Ba\n0.000000 0.000000 0.000000 Ba\n0.358598 0.411288 0.769886 Tm\n0.411288 0.641402 0.052689 Tm\n0.588712 0.358598 0.947311 Tm\n0.641402 0.588712 0.230114 Tm\n0.168430 0.247625 0.416055 Tm\n0.247625 0.831570 0.079195 Tm\n0.752375 0.168430 0.920805 Tm\n0.831570 0.752375 0.583945 Tm\n0.249350 0.040521 0.289870 Zn\n0.040521 0.750650 0.791171 Zn\n0.959479 0.249350 0.208829 Zn\n0.750650 0.959479 0.710130 Zn\n0.006236 0.899137 0.405136 O\n0.899137 0.494001 0.892901 O\n0.601100 0.006236 0.107099 O\n0.494001 0.601100 0.594864 O\n0.993764 0.100863 0.594864 O\n0.100863 0.505999 0.107099 O\n0.398900 0.993764 0.892901 O\n0.505999 0.398900 0.405136 O\n0.202829 0.074353 0.774174 O\n0.074353 0.300179 0.871524 O\n0.428655 0.202829 0.128476 O\n0.300179 0.428655 0.225826 O\n0.797171 0.925647 0.225826 O\n0.925647 0.699821 0.128476 O\n0.571345 0.797171 0.871524 O\n0.699821 0.571345 0.774174 O\n0.960189 0.629601 0.589790 O\n0.500000 0.500000 0.000000 O\n0.039811 0.370399 0.410210 O\n0.370399 0.960189 0.330588 O\n0.629601 0.039811 0.669412 O\n",
"nsites": 38,
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"density_atomic": 0.0704422273908846,
"volume": 539.4491543990742,
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"formula_full": "Ba5 Tm8 Zn4 O21",
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"energy": -279.15051587000005,
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"spacegroup": 87
},
{
"id": "mp-753024",
"created_at": "2022-09-04T14:44:18.692409Z",
"structure_string": "Li2 V2 F6\n1.0\n2.928969 -5.073123 0.000000\n2.928969 5.073123 0.000000\n0.000000 0.000000 5.891491\nLi V F\n2 2 6\ndirect\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.304428 0.152214 0.750000 F\n0.847786 0.695572 0.750000 F\n0.152214 0.847786 0.250000 F\n0.847786 0.152214 0.750000 F\n0.152214 0.304428 0.250000 F\n0.695572 0.847786 0.250000 F\n",
"nsites": 10,
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"elements": [
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"density": 2.179061460789815,
"density_atomic": 0.057115583570541445,
"volume": 175.08356519984343,
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"formula_full": "Li2 V2 F6",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy": -63.20171929,
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"spacegroup": 194
},
{
"id": "mp-27548",
"created_at": "2022-09-04T14:44:18.697742Z",
"structure_string": "Cu4 Te8 O20\n1.0\n9.502240 0.000000 0.000000\n0.000000 6.974619 0.000000\n0.000000 2.328041 7.290260\nCu Te O\n4 8 20\ndirect\n0.011898 0.659965 0.794225 Cu\n0.488102 0.659965 0.294225 Cu\n0.511898 0.340035 0.705775 Cu\n0.988102 0.340035 0.205775 Cu\n0.678114 0.649506 0.940361 Te\n0.178114 0.350494 0.559639 Te\n0.821886 0.649506 0.440361 Te\n0.204282 0.864722 0.090499 Te\n0.795718 0.135278 0.909501 Te\n0.704282 0.135278 0.409501 Te\n0.295718 0.864722 0.590499 Te\n0.321886 0.350494 0.059639 Te\n0.126155 0.382268 0.007969 O\n0.146219 0.678091 0.591216 O\n0.891271 0.506423 0.677653 O\n0.866076 0.137819 0.146239 O\n0.633924 0.137819 0.646239 O\n0.608729 0.506423 0.177653 O\n0.366076 0.862181 0.353761 O\n0.391271 0.493577 0.822347 O\n0.133924 0.862181 0.853761 O\n0.853781 0.321909 0.408784 O\n0.818271 0.900132 0.531460 O\n0.181729 0.099868 0.468540 O\n0.318271 0.099868 0.968540 O\n0.373845 0.382268 0.507969 O\n0.646219 0.321909 0.908784 O\n0.353781 0.678091 0.091216 O\n0.108729 0.493577 0.322347 O\n0.626155 0.617732 0.492031 O\n0.681729 0.900132 0.031460 O\n0.873845 0.617732 0.992031 O\n",
"nsites": 32,
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"elements": [
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"density": 5.4816671286372,
"density_atomic": 0.06623087263631217,
"volume": 483.15836295437055,
"volume_molar": 9.092648972132466,
"formula_full": "Cu4 Te8 O20",
"formula_reduced": "CuTe2O5",
"formula_anonymous": "AB2C5",
"energy": -183.04542791,
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"updated_at": "2021-11-28T01:36:35.298000Z",
"spacegroup": 14
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{
"id": "mp-1195000",
"created_at": "2022-09-04T14:44:18.700902Z",
"structure_string": "Cs6 Zn12 B18 O42\n1.0\n4.319696 -9.752177 0.000000\n4.319696 9.752177 0.000000\n0.000000 0.000000 14.712386\nCs Zn B O\n6 12 18 42\ndirect\n0.392170 0.607830 0.798481 Cs\n0.607830 0.392170 0.298481 Cs\n0.389241 0.610759 0.156997 Cs\n0.610759 0.389241 0.656997 Cs\n0.997549 0.002451 0.229231 Cs\n0.002451 0.997549 0.729231 Cs\n0.623399 0.004625 0.984416 Zn\n0.995375 0.376601 0.984416 Zn\n0.376601 0.995375 0.484416 Zn\n0.004625 0.623399 0.484416 Zn\n0.400735 0.980493 0.823874 Zn\n0.019507 0.599265 0.823874 Zn\n0.599265 0.019507 0.323874 Zn\n0.980493 0.400735 0.323874 Zn\n0.017837 0.603785 0.145122 Zn\n0.396215 0.982163 0.145122 Zn\n0.982163 0.396215 0.645122 Zn\n0.603785 0.017837 0.645122 Zn\n0.247606 0.752394 0.983904 B\n0.752394 0.247606 0.483904 B\n0.704982 0.769414 0.978681 B\n0.230586 0.295018 0.978681 B\n0.295018 0.230586 0.478681 B\n0.769414 0.704982 0.478681 B\n0.825454 0.671332 0.063985 B\n0.328668 0.174546 0.063985 B\n0.174546 0.328668 0.563985 B\n0.671332 0.825454 0.563985 B\n0.225496 0.774504 0.649942 B\n0.774504 0.225496 0.149942 B\n0.822997 0.665774 0.896971 B\n0.334226 0.177003 0.896971 B\n0.177003 0.334226 0.396971 B\n0.665774 0.822997 0.396971 B\n0.224861 0.775139 0.314415 B\n0.775139 0.224861 0.814415 B\n0.871981 0.652342 0.143867 O\n0.347658 0.128019 0.143867 O\n0.128019 0.347658 0.643867 O\n0.652342 0.871981 0.643867 O\n0.748000 0.738654 0.061516 O\n0.261346 0.252000 0.061516 O\n0.252000 0.261346 0.561516 O\n0.738654 0.748000 0.561516 O\n0.625378 0.825620 0.977282 O\n0.174380 0.374622 0.977282 O\n0.374622 0.174380 0.477282 O\n0.825620 0.625378 0.477282 O\n0.225168 0.774832 0.220085 O\n0.774832 0.225168 0.720085 O\n0.084819 0.634324 0.359826 O\n0.365676 0.915181 0.359826 O\n0.915181 0.365676 0.859826 O\n0.634324 0.084819 0.859826 O\n0.392501 0.883796 0.030038 O\n0.116204 0.607499 0.030038 O\n0.607499 0.116204 0.530038 O\n0.883796 0.392501 0.530038 O\n0.237221 0.762779 0.890594 O\n0.762779 0.237221 0.390594 O\n0.742546 0.729965 0.897004 O\n0.270035 0.257454 0.897004 O\n0.257454 0.270035 0.397004 O\n0.729965 0.742546 0.397004 O\n0.375407 0.902660 0.694658 O\n0.097340 0.624593 0.694658 O\n0.624593 0.097340 0.194657 O\n0.902660 0.375407 0.194657 O\n0.204015 0.795985 0.559961 O\n0.795985 0.204015 0.059961 O\n0.854664 0.630831 0.981013 O\n0.369169 0.145336 0.981013 O\n0.145336 0.369169 0.481013 O\n0.630831 0.854664 0.481013 O\n0.871105 0.644875 0.818321 O\n0.355125 0.128895 0.818321 O\n0.128895 0.355125 0.318321 O\n0.644875 0.871105 0.318321 O\n",
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"formula_full": "Cs6 Zn12 B18 O42",
"formula_reduced": "CsZn2B3O7",
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"energy": -543.65878766,
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{
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"created_at": "2022-09-04T14:44:18.704687Z",
"structure_string": "La4 Si4 Rh4\n1.0\n6.420524 0.000000 0.000000\n0.000000 6.420524 0.000000\n0.000000 0.000000 6.420524\nLa Si Rh\n4 4 4\ndirect\n0.366450 0.866450 0.633550 La\n0.866450 0.633550 0.366450 La\n0.633550 0.366450 0.866450 La\n0.133550 0.133550 0.133550 La\n0.661581 0.161581 0.338419 Si\n0.161581 0.338419 0.661581 Si\n0.338419 0.661581 0.161581 Si\n0.838419 0.838419 0.838419 Si\n0.077012 0.577012 0.922988 Rh\n0.577012 0.922988 0.077012 Rh\n0.922988 0.077012 0.577012 Rh\n0.422988 0.422988 0.422988 Rh\n",
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"volume": 264.67408546927766,
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"formula_full": "La4 Si4 Rh4",
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{
"id": "mp-29175",
"created_at": "2022-09-04T14:44:18.709203Z",
"structure_string": "Ca4 Au2 N2\n1.0\n1.779712 -9.144239 0.000000\n1.779712 9.144239 0.000000\n0.000000 0.000000 4.966610\nCa Au N\n4 2 2\ndirect\n0.604716 0.395284 0.250000 Ca\n0.395284 0.604716 0.750000 Ca\n0.783613 0.216387 0.250000 Ca\n0.216387 0.783613 0.750000 Ca\n0.041102 0.958898 0.750000 Au\n0.958898 0.041102 0.250000 Au\n0.806450 0.193550 0.750000 N\n0.193550 0.806450 0.250000 N\n",
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"formula_full": "Ca4 Au2 N2",
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{
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"created_at": "2022-09-04T14:44:18.727503Z",
"structure_string": "Ba4 Yb8 Cu4 O20\n1.0\n5.648263 0.000000 0.000000\n0.000000 7.070631 0.000000\n0.000000 0.000000 12.131526\nBa Yb Cu O\n4 8 4 20\ndirect\n0.250000 0.567378 0.397902 Ba\n0.750000 0.432622 0.602098 Ba\n0.750000 0.067378 0.102098 Ba\n0.250000 0.932622 0.897902 Ba\n0.250000 0.106530 0.575403 Yb\n0.750000 0.893470 0.424597 Yb\n0.750000 0.606530 0.924597 Yb\n0.250000 0.393470 0.075403 Yb\n0.250000 0.387518 0.794921 Yb\n0.750000 0.612482 0.205079 Yb\n0.750000 0.887518 0.705079 Yb\n0.250000 0.112482 0.294921 Yb\n0.250000 0.786541 0.158332 Cu\n0.750000 0.213459 0.841668 Cu\n0.750000 0.286541 0.341668 Cu\n0.250000 0.713459 0.658332 Cu\n0.250000 0.436191 0.602725 O\n0.750000 0.563809 0.397275 O\n0.750000 0.936191 0.897275 O\n0.250000 0.063809 0.102725 O\n0.014802 0.844722 0.265407 O\n0.514802 0.155278 0.734593 O\n0.985198 0.344722 0.234593 O\n0.485198 0.655278 0.765407 O\n0.985198 0.155278 0.734593 O\n0.485198 0.844722 0.265407 O\n0.014802 0.655278 0.765407 O\n0.514802 0.344722 0.234593 O\n0.479748 0.677944 0.064697 O\n0.979748 0.322056 0.935303 O\n0.520252 0.177944 0.435303 O\n0.020252 0.822056 0.564697 O\n0.979748 0.177944 0.435303 O\n0.479748 0.822056 0.564697 O\n0.020252 0.677944 0.064697 O\n0.520252 0.322056 0.935303 O\n",
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"formula_full": "Ba4 Yb8 Cu4 O20",
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"energy": -229.55889765,
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{
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"structure_string": "Nd2 Co18 Si4\n1.0\n-4.836017 4.836017 3.134293\n4.836017 -4.836017 3.134293\n4.836017 4.836017 -3.134293\nNd Co Si\n2 18 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.183051 0.515066 0.080440 Co\n0.183051 0.102611 0.667985 Co\n0.765066 0.933051 0.580440 Co\n0.765066 0.184626 0.832015 Co\n0.434626 0.515066 0.332015 Co\n0.434626 0.102611 0.919560 Co\n0.352611 0.933051 0.167985 Co\n0.352611 0.184626 0.419560 Co\n0.066949 0.234934 0.419560 Co\n0.066949 0.647389 0.832015 Co\n0.484934 0.816949 0.919560 Co\n0.484934 0.565374 0.667985 Co\n0.815374 0.234934 0.167985 Co\n0.815374 0.647389 0.580440 Co\n0.897389 0.816949 0.332015 Co\n0.897389 0.565374 0.080440 Co\n0.125000 0.375000 0.750000 Si\n0.625000 0.875000 0.250000 Si\n0.625000 0.375000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n",
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