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{
"id": "mp-612175",
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"structure_string": "Eu3 As4 Pd4\n1.0\n4.178863 0.000000 0.000000\n0.000000 4.361413 0.000000\n0.000000 0.000000 12.912489\nEu As Pd\n3 4 4\ndirect\n0.500000 0.500000 0.298957 Eu\n0.500000 0.500000 0.701043 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.000000 0.382301 As\n0.000000 0.500000 0.100127 As\n0.000000 0.000000 0.617699 As\n0.000000 0.500000 0.899873 As\n0.000000 0.000000 0.810746 Pd\n0.000000 0.000000 0.189254 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Dy16 Mg4 Rh4\n1.0\n0.000000 6.856255 6.856255\n6.856255 0.000000 6.856255\n6.856255 6.856255 0.000000\nDy Mg Rh\n16 4 4\ndirect\n0.064628 0.435372 0.435372 Dy\n0.653205 0.040386 0.653205 Dy\n0.812284 0.812284 0.187716 Dy\n0.435372 0.064628 0.064628 Dy\n0.435372 0.435372 0.064628 Dy\n0.187716 0.187716 0.812284 Dy\n0.812284 0.187716 0.187716 Dy\n0.064628 0.435372 0.064628 Dy\n0.435372 0.064628 0.435372 Dy\n0.040386 0.653205 0.653205 Dy\n0.187716 0.812284 0.812284 Dy\n0.653205 0.653205 0.040386 Dy\n0.187716 0.812284 0.187716 Dy\n0.064628 0.064628 0.435372 Dy\n0.812284 0.187716 0.812284 Dy\n0.653205 0.653205 0.653205 Dy\n0.420332 0.420332 0.739004 Mg\n0.420332 0.420332 0.420332 Mg\n0.420332 0.739004 0.420332 Mg\n0.739004 0.420332 0.420332 Mg\n0.858175 0.425475 0.858175 Rh\n0.425475 0.858175 0.858175 Rh\n0.858175 0.858175 0.425475 Rh\n0.858175 0.858175 0.858175 Rh\n",
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"formula_full": "Dy16 Mg4 Rh4",
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"spacegroup": 216
},
{
"id": "mp-1103118",
"created_at": "2022-09-04T14:47:18.745991Z",
"structure_string": "Rb4 Cu4 O4\n1.0\n0.000000 0.000000 -5.915551\n-4.822652 -4.822652 -2.957775\n-4.822652 4.822652 -2.957775\nRb Cu O\n4 4 4\ndirect\n0.252253 0.806418 0.193582 Rb\n0.252253 0.193582 0.806418 Rb\n0.554165 0.193582 0.193582 Rb\n0.941329 0.806418 0.806418 Rb\n0.885300 0.500000 0.229401 Cu\n0.614700 0.500000 0.770599 Cu\n0.885300 0.229401 0.500000 Cu\n0.614700 0.770599 0.500000 Cu\n0.740634 0.230107 0.769893 O\n0.740634 0.769893 0.230107 O\n0.489474 0.769893 0.769893 O\n0.029259 0.230107 0.230107 O\n",
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],
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"volume": 275.1674427495093,
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"formula_full": "Rb4 Cu4 O4",
"formula_reduced": "RbCuO",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:06.434000Z",
"spacegroup": 119
},
{
"id": "mp-20460",
"created_at": "2022-09-04T14:47:19.039667Z",
"structure_string": "Ni4 Se4 O12\n1.0\n5.013924 0.000000 0.000000\n0.000000 5.949574 0.000000\n0.000000 0.000000 7.626827\nNi Se O\n4 4 12\ndirect\n0.000000 0.499999 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.499999 0.500000 Ni\n0.981498 0.019676 0.250000 Se\n0.481498 0.480326 0.750000 Se\n0.518501 0.519675 0.250000 Se\n0.018501 0.980325 0.750000 Se\n0.324861 0.073389 0.250000 O\n0.824861 0.426610 0.750000 O\n0.675138 0.926609 0.750000 O\n0.175138 0.573389 0.250000 O\n0.858877 0.183046 0.424964 O\n0.358877 0.316953 0.575036 O\n0.641122 0.683045 0.075036 O\n0.141123 0.816955 0.924965 O\n0.141123 0.816955 0.575036 O\n0.641122 0.683045 0.424964 O\n0.358877 0.316953 0.924965 O\n0.858877 0.183046 0.075036 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ni-O-Se",
"density": 5.420012305701925,
"density_atomic": 0.08790680241147628,
"volume": 227.51367870695054,
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"formula_full": "Ni4 Se4 O12",
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"updated_at": "2021-11-28T01:38:06.808000Z",
"spacegroup": 62
},
{
"id": "mp-1097580",
"created_at": "2022-09-04T14:47:19.195016Z",
"structure_string": "Li2 Tl1 Sb1\n1.0\n-5.634010 5.897992 8.347853\n5.634010 -5.897992 8.347853\n5.634010 5.897992 -8.347853\nLi Tl Sb\n2 1 1\ndirect\n0.000000 0.241484 0.241484 Li\n0.000000 0.758516 0.758516 Li\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"Tl",
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],
"chemical_system": "Li-Sb-Tl",
"density": 0.5088663735075998,
"density_atomic": 0.003604984605971984,
"volume": 1109.574779701871,
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"formula_full": "Li2 Tl1 Sb1",
"formula_reduced": "Li2TlSb",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-1040310",
"created_at": "2022-09-04T14:47:19.223920Z",
"structure_string": "Mg30 Ti1 B1 O32\n1.0\n8.538182 0.000000 0.000000\n0.000000 8.538182 0.000000\n0.000000 0.000000 8.548772\nMg Ti B O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256360 0.256360 0.000000 Mg\n0.256360 0.743640 0.000000 Mg\n0.743640 0.256360 0.000000 Mg\n0.743640 0.743640 0.000000 Mg\n0.251567 0.251567 0.500000 Mg\n0.251567 0.748433 0.500000 Mg\n0.748433 0.251567 0.500000 Mg\n0.748433 0.748433 0.500000 Mg\n0.000000 0.253133 0.252035 Mg\n0.000000 0.746867 0.252035 Mg\n0.500000 0.253492 0.247937 Mg\n0.500000 0.746508 0.247937 Mg\n0.000000 0.253133 0.747965 Mg\n0.000000 0.746867 0.747965 Mg\n0.500000 0.253492 0.752063 Mg\n0.500000 0.746508 0.752063 Mg\n0.253133 0.000000 0.252035 Mg\n0.253492 0.500000 0.247937 Mg\n0.746867 0.000000 0.252035 Mg\n0.746508 0.500000 0.247937 Mg\n0.253133 0.000000 0.747965 Mg\n0.253492 0.500000 0.752063 Mg\n0.746867 0.000000 0.747965 Mg\n0.746508 0.500000 0.752063 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.248443 O\n0.000000 0.500000 0.250735 O\n0.500000 0.000000 0.250735 O\n0.500000 0.500000 0.263880 O\n0.000000 0.000000 0.751557 O\n0.000000 0.500000 0.749265 O\n0.500000 0.000000 0.749265 O\n0.500000 0.500000 0.736120 O\n0.249637 0.249637 0.248884 O\n0.249637 0.750363 0.248884 O\n0.750363 0.249637 0.248884 O\n0.750363 0.750363 0.248884 O\n0.249637 0.249637 0.751116 O\n0.249637 0.750363 0.751116 O\n0.750363 0.249637 0.751116 O\n0.750363 0.750363 0.751116 O\n0.000000 0.243123 0.000000 O\n0.000000 0.756877 0.000000 O\n0.500000 0.234554 0.000000 O\n0.500000 0.765446 0.000000 O\n0.000000 0.248640 0.500000 O\n0.000000 0.751360 0.500000 O\n0.500000 0.247832 0.500000 O\n0.500000 0.752168 0.500000 O\n0.243123 0.000000 0.000000 O\n0.234554 0.500000 0.000000 O\n0.756877 0.000000 0.000000 O\n0.765446 0.500000 0.000000 O\n0.248640 0.000000 0.500000 O\n0.247832 0.500000 0.500000 O\n0.751360 0.000000 0.500000 O\n0.752168 0.500000 0.500000 O\n",
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"elements": [
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],
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"density": 3.4633311575977728,
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"volume": 623.21019656912,
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"formula_full": "Mg30 Ti1 B1 O32",
"formula_reduced": "Mg30TiBO32",
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"energy": -407.52929191,
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"spacegroup": 123
},
{
"id": "mp-1331651",
"created_at": "2022-09-04T14:47:19.228601Z",
"structure_string": "Li4 Mn3 V3 Sb2 O16\n1.0\n-5.936370 0.000000 0.000000\n2.968583 5.292973 0.000000\n-0.011180 -0.322317 -9.785510\nLi Mn V Sb O\n4 3 3 2 16\ndirect\n0.340999 0.319302 0.902240 Li\n0.994918 0.005416 0.989032 Li\n0.992555 0.013051 0.487754 Li\n0.670683 0.662213 0.403040 Li\n0.165987 0.667143 0.210121 Mn\n0.338456 0.829219 0.711963 Mn\n0.832247 0.828920 0.711973 Mn\n0.171759 0.174459 0.213554 V\n0.649729 0.174555 0.217461 V\n0.829222 0.341072 0.717175 V\n0.331185 0.337377 0.488233 Sb\n0.667641 0.661857 0.988087 Sb\n0.159655 0.179104 0.592309 O\n0.491360 0.034396 0.344901 O\n0.361674 0.307725 0.106315 O\n0.976244 0.027963 0.300258 O\n0.000362 0.998863 0.799590 O\n0.660264 0.180830 0.593321 O\n0.040278 0.466619 0.348646 O\n0.495751 0.466038 0.349290 O\n0.826547 0.338352 0.098440 O\n0.159895 0.679729 0.590241 O\n0.526584 0.501363 0.852278 O\n0.972054 0.499396 0.853437 O\n0.668086 0.663739 0.615116 O\n0.328879 0.846925 0.089697 O\n0.525596 0.949292 0.842666 O\n0.821088 0.845082 0.090701 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 Mn3 V3 Sb2 O16",
"formula_reduced": "Li4Mn3V3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -125.0498367,
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{
"id": "mp-1047724",
"created_at": "2022-09-04T14:47:19.278460Z",
"structure_string": "Al1 Co1 W2 O8\n1.0\n-5.059924 0.000000 0.000000\n1.949382 5.112671 0.000000\n-0.014547 -1.735513 -5.474078\nAl Co W O\n1 1 2 8\ndirect\n0.523237 0.145069 0.778333 Al\n0.965455 0.128781 0.321634 Co\n0.703217 0.593276 0.391232 W\n0.217450 0.602077 0.027275 W\n0.659752 0.863022 0.639666 O\n0.738565 0.331819 0.537164 O\n0.642035 0.787258 0.154031 O\n0.801754 0.346969 0.043323 O\n0.257080 0.881218 0.898350 O\n0.285735 0.323365 0.764555 O\n0.310155 0.390509 0.258241 O\n0.095663 0.802734 0.364692 O\n",
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"elements": [
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"Co",
"W",
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],
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"volume": 141.61290177808226,
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"formula_full": "Al1 Co1 W2 O8",
"formula_reduced": "AlCo(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -102.48604803,
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{
"id": "mp-761205",
"created_at": "2022-09-04T14:47:19.580539Z",
"structure_string": "Li4 Fe14 O8 F16\n1.0\n4.275339 10.229183 0.000000\n-4.275339 10.229183 0.000000\n0.000000 1.943089 6.051083\nLi Fe O F\n4 14 8 16\ndirect\n0.995910 0.495759 0.982144 Li\n0.495759 0.995910 0.482144 Li\n0.141708 0.850124 0.261125 Li\n0.850124 0.141708 0.761125 Li\n0.320091 0.343883 0.669458 Fe\n0.502982 0.518071 0.486762 Fe\n0.695103 0.140642 0.295338 Fe\n0.974759 0.675547 0.450592 Fe\n0.850488 0.316637 0.128990 Fe\n0.307559 0.019801 0.101133 Fe\n0.343883 0.320091 0.169458 Fe\n0.518071 0.502982 0.986762 Fe\n0.672280 0.642413 0.831035 Fe\n0.675547 0.974759 0.950592 Fe\n0.316637 0.850488 0.628990 Fe\n0.140642 0.695103 0.795338 Fe\n0.019801 0.307559 0.601133 Fe\n0.642413 0.672280 0.331035 Fe\n0.088388 0.570387 0.712010 O\n0.260645 0.732733 0.527744 O\n0.601333 0.570174 0.168165 O\n0.570387 0.088388 0.212010 O\n0.922875 0.414631 0.864449 O\n0.732733 0.260645 0.027744 O\n0.570174 0.601333 0.668165 O\n0.414631 0.922875 0.364449 O\n0.569341 0.097887 0.655603 F\n0.934724 0.889228 0.331795 F\n0.417911 0.404749 0.344887 F\n0.094512 0.059807 0.155000 F\n0.249330 0.263515 0.496492 F\n0.732206 0.746616 0.000691 F\n0.263712 0.729478 0.984314 F\n0.097887 0.569341 0.155603 F\n0.418847 0.918453 0.809436 F\n0.746616 0.732206 0.500691 F\n0.404749 0.417911 0.844887 F\n0.263515 0.249330 0.996492 F\n0.889228 0.934724 0.831795 F\n0.059807 0.094512 0.655000 F\n0.729478 0.263712 0.484314 F\n0.918453 0.418847 0.309436 F\n",
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{
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{
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{
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}