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{
"id": "mp-1191222",
"created_at": "2022-09-04T14:42:47.966988Z",
"structure_string": "Dy4 Ga16 Co3\n1.0\n6.024490 0.000000 0.000000\n0.000000 6.024490 0.000000\n0.000000 0.000000 11.096100\nDy Ga Co\n4 16 3\ndirect\n0.500000 0.000000 0.804993 Dy\n0.000000 0.500000 0.804993 Dy\n0.500000 0.000000 0.195007 Dy\n0.000000 0.500000 0.195007 Dy\n0.250418 0.250418 0.615239 Ga\n0.749582 0.749582 0.615239 Ga\n0.749582 0.250418 0.615239 Ga\n0.250418 0.749582 0.615239 Ga\n0.749582 0.749582 0.384761 Ga\n0.250418 0.250418 0.384761 Ga\n0.250418 0.749582 0.384761 Ga\n0.749582 0.250418 0.384761 Ga\n0.280432 0.280432 0.000000 Ga\n0.719568 0.719568 0.000000 Ga\n0.719568 0.280432 0.000000 Ga\n0.280432 0.719568 0.000000 Ga\n0.500000 0.500000 0.801914 Ga\n0.500000 0.500000 0.198086 Ga\n0.000000 0.000000 0.780840 Ga\n0.000000 0.000000 0.219160 Ga\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Dy4 Ga16 Co3",
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{
"id": "mp-764648",
"created_at": "2022-09-04T14:42:49.060958Z",
"structure_string": "Li2 Ti2 O4\n1.0\n1.438474 -2.491511 0.000000\n1.438474 2.491511 0.000000\n0.000000 0.000000 10.228768\nLi Ti O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.129108 O\n0.666667 0.333333 0.370892 O\n0.333333 0.666667 0.870892 O\n0.333333 0.666667 0.629108 O\n",
"nsites": 8,
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"elements": [
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"density": 3.932010695397177,
"density_atomic": 0.10911182942207424,
"volume": 73.3192729181895,
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"formula_full": "Li2 Ti2 O4",
"formula_reduced": "LiTiO2",
"formula_anonymous": "ABC2",
"energy": -63.00035084,
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"updated_at": "2021-11-28T01:35:51.850000Z",
"spacegroup": 194
},
{
"id": "mp-5238",
"created_at": "2022-09-04T14:42:58.571340Z",
"structure_string": "Ga2 Cu2 S4\n1.0\n-2.684865 2.684865 5.315748\n2.684865 -2.684865 5.315748\n2.684865 2.684865 -5.315748\nGa Cu S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.875660 0.000660 S\n0.875000 0.374340 0.999340 S\n0.625660 0.625000 0.500660 S\n0.124340 0.125000 0.499340 S\n",
"nsites": 8,
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"volume": 153.2742792826676,
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"formula_full": "Ga2 Cu2 S4",
"formula_reduced": "GaCuS2",
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"updated_at": "2021-11-28T01:35:55.883000Z",
"spacegroup": 122
},
{
"id": "mp-1100487",
"created_at": "2022-09-04T14:42:47.536726Z",
"structure_string": "Li9 Mn7 O16\n1.0\n1.440950 6.803349 0.000000\n-1.440950 6.803349 0.000000\n0.000000 1.384416 15.314306\nLi Mn O\n9 7 16\ndirect\n0.813655 0.813655 0.560527 Li\n0.186345 0.186345 0.439473 Li\n0.555503 0.555503 0.317015 Li\n0.444497 0.444497 0.682985 Li\n0.060683 0.060683 0.812262 Li\n0.687410 0.687410 0.937591 Li\n0.939317 0.939317 0.187738 Li\n0.312590 0.312590 0.062409 Li\n0.500000 0.500000 0.500000 Li\n0.114923 0.114923 0.620105 Mn\n0.885077 0.885077 0.379895 Mn\n0.253722 0.253722 0.253563 Mn\n0.626826 0.626826 0.125964 Mn\n0.000000 0.000000 0.000000 Mn\n0.373174 0.373174 0.874036 Mn\n0.746278 0.746278 0.746437 Mn\n0.653894 0.653894 0.539495 O\n0.014411 0.014411 0.402398 O\n0.405939 0.405939 0.293151 O\n0.268524 0.268524 0.658887 O\n0.904404 0.904404 0.789516 O\n0.532353 0.532353 0.915200 O\n0.783491 0.783491 0.168255 O\n0.158086 0.158086 0.040747 O\n0.985589 0.985589 0.597602 O\n0.346106 0.346106 0.460505 O\n0.731476 0.731476 0.341113 O\n0.594061 0.594061 0.706849 O\n0.216509 0.216509 0.831745 O\n0.841914 0.841914 0.959253 O\n0.095596 0.095596 0.210484 O\n0.467647 0.467647 0.084800 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8879559027816764,
"density_atomic": 0.10657393480209956,
"volume": 300.2610353030672,
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"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.52395099,
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"updated_at": "2021-11-28T01:35:48.723000Z",
"spacegroup": 12
},
{
"id": "mp-504772",
"created_at": "2022-09-04T14:42:47.586612Z",
"structure_string": "Y12 Si8 Rh8\n1.0\n5.629998 0.000000 0.000000\n0.000000 7.824808 0.000000\n0.000000 0.000000 13.026181\nY Si Rh\n12 8 8\ndirect\n0.137730 0.606704 0.103440 Y\n0.137730 0.893296 0.896560 Y\n0.862270 0.106704 0.396560 Y\n0.862270 0.393296 0.603440 Y\n0.862270 0.393296 0.896560 Y\n0.862270 0.106704 0.103440 Y\n0.137730 0.893296 0.603440 Y\n0.137730 0.606704 0.396560 Y\n0.371198 0.248477 0.250000 Y\n0.371198 0.251523 0.750000 Y\n0.628802 0.748477 0.250000 Y\n0.628802 0.751523 0.750000 Y\n0.858715 0.394404 0.250000 Si\n0.858715 0.105596 0.750000 Si\n0.141285 0.894404 0.250000 Si\n0.141285 0.605596 0.750000 Si\n0.381393 0.250000 0.000000 Si\n0.618607 0.750000 0.500000 Si\n0.618607 0.750000 0.000000 Si\n0.381393 0.250000 0.500000 Si\n0.636297 0.469217 0.090920 Rh\n0.636297 0.030783 0.909080 Rh\n0.363703 0.969217 0.409080 Rh\n0.363703 0.530783 0.590920 Rh\n0.363703 0.530783 0.909080 Rh\n0.363703 0.969217 0.090920 Rh\n0.636297 0.030783 0.590920 Rh\n0.636297 0.469217 0.409080 Rh\n",
"nsites": 28,
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"elements": [
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"Si",
"Rh"
],
"chemical_system": "Rh-Si-Y",
"density": 6.119542997804804,
"density_atomic": 0.048793165291462604,
"volume": 573.8508627744056,
"volume_molar": 12.34218096741041,
"formula_full": "Y12 Si8 Rh8",
"formula_reduced": "Y3(SiRh)2",
"formula_anonymous": "A2B2C3",
"energy": -206.55385684,
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"updated_at": "2021-11-28T01:35:49.542000Z",
"spacegroup": 57
},
{
"id": "mp-1224446",
"created_at": "2022-09-04T14:42:47.953746Z",
"structure_string": "Hf3 Ta1 Fe8\n1.0\n2.463213 -4.266409 0.000000\n2.463213 4.266409 0.000000\n0.000000 0.000000 7.996471\nHf Ta Fe\n3 1 8\ndirect\n0.333333 0.666667 0.439700 Hf\n0.333333 0.666667 0.062610 Hf\n0.666667 0.333333 0.935189 Hf\n0.666667 0.333333 0.562649 Ta\n0.000000 0.000000 0.500811 Fe\n0.000000 0.000000 0.999715 Fe\n0.167796 0.335592 0.747609 Fe\n0.167796 0.832204 0.747609 Fe\n0.664408 0.832204 0.747609 Fe\n0.831579 0.663158 0.252168 Fe\n0.831579 0.168421 0.252168 Fe\n0.336842 0.168421 0.252168 Fe\n",
"nsites": 12,
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"elements": [
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"Fe"
],
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"density": 11.492179880131573,
"density_atomic": 0.07139839169016066,
"volume": 168.0710127487887,
"volume_molar": 8.434560803741332,
"formula_full": "Hf3 Ta1 Fe8",
"formula_reduced": "Hf3TaFe8",
"formula_anonymous": "AB3C8",
"energy": -112.95443253,
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"updated_at": "2021-11-28T01:35:50.828000Z",
"spacegroup": 156
},
{
"id": "mp-2885",
"created_at": "2022-09-04T14:42:47.960529Z",
"structure_string": "Ga1 Mo4 S8\n1.0\n0.000000 4.915956 4.915956\n4.915956 0.000000 4.915956\n4.915956 4.915956 0.000000\nGa Mo S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ga\n0.103526 0.103526 0.689421 Mo\n0.103526 0.103526 0.103526 Mo\n0.103526 0.689421 0.103526 Mo\n0.689421 0.103526 0.103526 Mo\n0.906424 0.364525 0.364525 S\n0.364525 0.364525 0.906424 S\n0.364525 0.364525 0.364525 S\n0.364525 0.906424 0.364525 S\n0.400647 0.866451 0.866451 S\n0.866451 0.400647 0.866451 S\n0.866451 0.866451 0.866451 S\n0.866451 0.866451 0.400647 S\n",
"nsites": 13,
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],
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"volume": 237.60411454632015,
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"formula_full": "Ga1 Mo4 S8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 216
},
{
"id": "mp-1104217",
"created_at": "2022-09-04T14:42:49.068525Z",
"structure_string": "Tb1 V4 Fe8\n1.0\n0.000000 0.000000 4.712339\n-4.247175 4.247175 2.356169\n-4.247175 -4.247175 2.356169\nTb V Fe\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.356661 0.643339 V\n0.000000 0.643339 0.356661 V\n0.643339 0.356661 0.356661 V\n0.356661 0.643339 0.643339 V\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.772565 0.227435 Fe\n0.500000 0.227435 0.772565 Fe\n0.727435 0.772565 0.772565 Fe\n0.272565 0.227435 0.227435 Fe\n",
"nsites": 13,
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],
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"density": 7.906295024268565,
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"volume": 170.0070115093459,
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"formula_full": "Tb1 V4 Fe8",
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"formula_anonymous": "AB4C8",
"energy": -110.25818145,
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"updated_at": "2021-11-28T01:35:50.113000Z",
"spacegroup": 139
},
{
"id": "mp-1199857",
"created_at": "2022-09-04T14:42:47.571202Z",
"structure_string": "Ba16 Mn16 O32\n1.0\n9.751465 0.000000 0.000000\n0.000000 10.666840 0.000000\n0.000000 0.000000 11.494074\nBa Mn O\n16 16 32\ndirect\n0.478154 0.230549 0.383543 Ba\n0.021846 0.730549 0.116457 Ba\n0.978154 0.769451 0.616457 Ba\n0.521846 0.269451 0.883543 Ba\n0.521846 0.769451 0.616457 Ba\n0.978154 0.269451 0.883543 Ba\n0.021846 0.230549 0.383543 Ba\n0.478154 0.730549 0.116457 Ba\n0.250000 0.066072 0.121078 Ba\n0.250000 0.566072 0.378922 Ba\n0.750000 0.933928 0.878922 Ba\n0.750000 0.433928 0.621078 Ba\n0.250000 0.575880 0.858274 Ba\n0.250000 0.075880 0.641726 Ba\n0.750000 0.424120 0.141726 Ba\n0.750000 0.924120 0.358274 Ba\n0.893679 0.112675 0.137705 Mn\n0.606321 0.612675 0.362295 Mn\n0.393679 0.887325 0.862295 Mn\n0.106321 0.387325 0.637705 Mn\n0.106321 0.887325 0.862295 Mn\n0.393679 0.387325 0.637705 Mn\n0.606321 0.112675 0.137705 Mn\n0.893679 0.612675 0.362295 Mn\n0.094867 0.920987 0.361218 Mn\n0.405133 0.420987 0.138782 Mn\n0.594867 0.079013 0.638782 Mn\n0.905133 0.579013 0.861218 Mn\n0.905133 0.079013 0.638782 Mn\n0.594867 0.579013 0.861218 Mn\n0.405133 0.920987 0.361218 Mn\n0.094867 0.420987 0.138782 Mn\n0.750000 0.445155 0.848865 O\n0.750000 0.945155 0.651135 O\n0.250000 0.554845 0.151135 O\n0.250000 0.054845 0.348865 O\n0.554598 0.764960 0.890244 O\n0.945402 0.264960 0.609756 O\n0.054598 0.235040 0.109756 O\n0.445402 0.735040 0.390244 O\n0.445402 0.235040 0.109756 O\n0.054598 0.735040 0.390244 O\n0.945402 0.764960 0.890244 O\n0.554598 0.264960 0.609756 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.853849 0.996645 O\n0.250000 0.353849 0.503355 O\n0.750000 0.146151 0.003355 O\n0.750000 0.646151 0.496645 O\n0.478137 0.542987 0.710367 O\n0.021863 0.042987 0.789633 O\n0.978137 0.457013 0.289633 O\n0.521863 0.957013 0.210367 O\n0.521863 0.457013 0.289633 O\n0.978137 0.957013 0.210367 O\n0.021863 0.542987 0.710367 O\n0.478137 0.042987 0.789633 O\n0.250000 0.326916 0.767148 O\n0.250000 0.826916 0.732852 O\n0.750000 0.673084 0.232852 O\n0.750000 0.173084 0.267148 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 4.98366346749659,
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"volume": 1195.5827379668285,
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"formula_full": "Ba16 Mn16 O32",
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"energy": -488.69200105,
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{
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"structure_string": "Ga8 Hg4 O16\n1.0\n2.955476 0.000000 0.000000\n0.000000 9.804087 0.000000\n0.000000 0.000000 12.615969\nGa Hg O\n8 4 16\ndirect\n0.750000 0.122171 0.286262 Ga\n0.750000 0.108596 0.870900 Ga\n0.250000 0.391404 0.370900 Ga\n0.250000 0.377829 0.786262 Ga\n0.750000 0.622171 0.213738 Ga\n0.750000 0.608596 0.629100 Ga\n0.250000 0.891404 0.129100 Ga\n0.250000 0.877829 0.713738 Ga\n0.750000 0.154375 0.561568 Hg\n0.250000 0.345625 0.061568 Hg\n0.750000 0.654375 0.938432 Hg\n0.250000 0.845625 0.438432 Hg\n0.750000 0.009691 0.165917 O\n0.750000 0.961475 0.629622 O\n0.250000 0.251443 0.260364 O\n0.750000 0.314581 0.455982 O\n0.250000 0.185419 0.955982 O\n0.750000 0.248557 0.760364 O\n0.250000 0.538525 0.129622 O\n0.250000 0.490309 0.665917 O\n0.750000 0.509691 0.334083 O\n0.750000 0.461475 0.870378 O\n0.250000 0.751443 0.239636 O\n0.750000 0.814581 0.044018 O\n0.250000 0.685419 0.544018 O\n0.750000 0.748557 0.739636 O\n0.250000 0.038525 0.370378 O\n0.250000 0.990309 0.834083 O\n",
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"elements": [
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],
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"density": 7.341272844837538,
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"updated_at": "2021-11-28T01:35:50.280000Z",
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},
{
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"density": 4.111024963694305,
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"formula_full": "Ba6 Mo6 F33",
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},
{
"id": "mp-1047798",
"created_at": "2022-09-04T14:42:47.635469Z",
"structure_string": "Cu8 Mo8 O32\n1.0\n8.888577 0.000000 0.000000\n0.000000 6.695474 0.000000\n0.000000 0.037636 12.133807\nCu Mo O\n8 8 32\ndirect\n0.839752 0.215818 0.879499 Cu\n0.954842 0.627223 0.614155 Cu\n0.045158 0.372777 0.385845 Cu\n0.160248 0.784182 0.120501 Cu\n0.660248 0.215818 0.379499 Cu\n0.545158 0.627223 0.114155 Cu\n0.339752 0.784182 0.620501 Cu\n0.454842 0.372777 0.885845 Cu\n0.550216 0.895075 0.857246 Mo\n0.949784 0.895075 0.357246 Mo\n0.902220 0.404110 0.140912 Mo\n0.050216 0.104925 0.642754 Mo\n0.097780 0.595890 0.859088 Mo\n0.402220 0.595890 0.359088 Mo\n0.597780 0.404110 0.640912 Mo\n0.449784 0.104925 0.142754 Mo\n0.754560 0.959111 0.375690 O\n0.001829 0.350270 0.585102 O\n0.378154 0.793017 0.455576 O\n0.878154 0.206983 0.044424 O\n0.745440 0.959111 0.875690 O\n0.245440 0.040889 0.624310 O\n0.926020 0.910294 0.591409 O\n0.087884 0.514235 0.126310 O\n0.412116 0.514235 0.626310 O\n0.126356 0.685377 0.714760 O\n0.626356 0.314623 0.785240 O\n0.912116 0.485765 0.873690 O\n0.073980 0.089706 0.408591 O\n0.485008 0.126480 0.286300 O\n0.738671 0.584017 0.611548 O\n0.761329 0.584017 0.111548 O\n0.985008 0.873520 0.213700 O\n0.587884 0.485765 0.373690 O\n0.514992 0.873520 0.713700 O\n0.621846 0.206983 0.544424 O\n0.498171 0.350270 0.085102 O\n0.873644 0.314623 0.285240 O\n0.254560 0.040889 0.124310 O\n0.573980 0.910294 0.091409 O\n0.121846 0.793017 0.955576 O\n0.238671 0.415983 0.888452 O\n0.998171 0.649730 0.414898 O\n0.501829 0.649730 0.914898 O\n0.426020 0.089706 0.908591 O\n0.261329 0.415983 0.388452 O\n0.373644 0.685377 0.214760 O\n0.014992 0.126480 0.786300 O\n",
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}
]
}