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{
"id": "mp-780728",
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"structure_string": "Li4 Mn4 F16\n1.0\n4.638836 0.000000 0.000000\n0.000000 5.898337 0.000000\n0.000000 0.000000 10.183705\nLi Mn F\n4 4 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.033858 0.750000 0.240289 Mn\n0.533858 0.250000 0.259711 Mn\n0.466142 0.750000 0.740289 Mn\n0.966142 0.250000 0.759711 Mn\n0.255997 0.750000 0.089696 F\n0.767890 0.501683 0.170413 F\n0.767890 0.998317 0.170413 F\n0.330199 0.250000 0.102337 F\n0.830199 0.750000 0.397663 F\n0.267890 0.001683 0.329587 F\n0.267890 0.498317 0.329587 F\n0.755997 0.250000 0.410304 F\n0.244003 0.750000 0.589696 F\n0.732110 0.501683 0.670413 F\n0.732110 0.998317 0.670413 F\n0.169801 0.250000 0.602337 F\n0.669801 0.750000 0.897663 F\n0.232110 0.001683 0.829587 F\n0.232110 0.498317 0.829587 F\n0.744003 0.250000 0.910304 F\n",
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{
"id": "mp-695927",
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"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n3.359928 8.044385 0.000000\n-3.359928 8.044385 0.000000\n0.000000 2.241448 10.717818\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.437602 0.035738 0.807964 Ca\n0.964262 0.562398 0.692036 Ca\n0.562398 0.964262 0.192036 Ca\n0.035738 0.437602 0.307964 Ca\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.727121 0.172181 0.547900 H\n0.827819 0.272879 0.952100 H\n0.272879 0.827819 0.452100 H\n0.172181 0.727121 0.047900 H\n0.455131 0.681266 0.785861 H\n0.318734 0.544869 0.714139 H\n0.544869 0.318734 0.214139 H\n0.681266 0.455131 0.285861 H\n0.934398 0.839283 0.327467 H\n0.160717 0.065602 0.172533 H\n0.065602 0.160717 0.672533 H\n0.839283 0.934398 0.827467 H\n0.294494 0.801167 0.899391 H\n0.198833 0.705506 0.600609 H\n0.705506 0.198833 0.100609 H\n0.801167 0.294494 0.399391 H\n0.092817 0.787773 0.998205 H\n0.212227 0.907183 0.501795 H\n0.907183 0.212227 0.001795 H\n0.787773 0.092817 0.498205 H\n0.632794 0.367206 0.750000 Cl\n0.367206 0.632794 0.250000 Cl\n0.649768 0.874415 0.628769 O\n0.125585 0.350232 0.871231 O\n0.350232 0.125585 0.371231 O\n0.874415 0.649768 0.128769 O\n0.949349 0.734851 0.391252 O\n0.265149 0.050651 0.108748 O\n0.050651 0.265149 0.608748 O\n0.734851 0.949349 0.891252 O\n0.742097 0.794000 0.385758 O\n0.206000 0.257903 0.114242 O\n0.257903 0.206000 0.614242 O\n0.794000 0.742097 0.885758 O\n0.354329 0.824838 0.821814 O\n0.175162 0.645671 0.678186 O\n0.645671 0.175162 0.178186 O\n0.824838 0.354329 0.321814 O\n",
"nsites": 44,
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"volume": 579.374253816343,
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"formula_full": "Ca4 Al2 H20 Cl2 O16",
"formula_reduced": "Ca2AlH10ClO8",
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"energy": -229.43609215,
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"spacegroup": 15
},
{
"id": "mp-554061",
"created_at": "2022-09-04T14:44:42.745898Z",
"structure_string": "Mn2 Sb2 S4 Br2\n1.0\n1.931327 6.362857 0.000000\n-1.931327 6.362857 0.000000\n0.000000 0.244434 9.595877\nMn Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.289642 0.289642 0.809434 Sb\n0.710358 0.710358 0.190566 Sb\n0.362050 0.362050 0.050483 S\n0.925485 0.925485 0.757559 S\n0.637950 0.637950 0.949517 S\n0.074515 0.074515 0.242441 S\n0.632671 0.632671 0.569186 Br\n0.367329 0.367329 0.430814 Br\n",
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"volume": 235.84281131326867,
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"formula_full": "Mn2 Sb2 S4 Br2",
"formula_reduced": "MnSbS2Br",
"formula_anonymous": "ABCD2",
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{
"id": "mp-684674",
"created_at": "2022-09-04T14:44:42.818802Z",
"structure_string": "Cr15 S24\n1.0\n-8.870417 0.000000 0.000000\n-0.835548 -8.832641 0.000000\n4.019043 3.661421 8.804100\nCr S\n15 24\ndirect\n0.253392 0.248210 0.001886 Cr\n0.747781 0.747380 0.663871 Cr\n0.746608 0.751790 0.998114 Cr\n0.252219 0.252620 0.336129 Cr\n0.000000 0.500000 0.500000 Cr\n0.750062 0.251411 0.998549 Cr\n0.269925 0.260942 0.673916 Cr\n0.488448 0.979945 0.824420 Cr\n0.511552 0.020055 0.175580 Cr\n0.730075 0.739058 0.326084 Cr\n0.500000 0.000000 0.500000 Cr\n0.249938 0.748589 0.001451 Cr\n0.984173 0.484353 0.817594 Cr\n0.015827 0.515647 0.182406 Cr\n0.000000 0.000000 0.500000 Cr\n0.553805 0.709874 0.753733 S\n0.204713 0.531773 0.416020 S\n0.043513 0.221405 0.086583 S\n0.799732 0.460140 0.249962 S\n0.050615 0.213796 0.427970 S\n0.703383 0.038849 0.073990 S\n0.051862 0.207945 0.749378 S\n0.707714 0.033610 0.415776 S\n0.296617 0.961151 0.926010 S\n0.541511 0.718573 0.083647 S\n0.949385 0.786204 0.572030 S\n0.303126 0.961307 0.250072 S\n0.200268 0.539860 0.750038 S\n0.546635 0.716264 0.426398 S\n0.956487 0.778595 0.913417 S\n0.202634 0.535261 0.073989 S\n0.795287 0.468227 0.583980 S\n0.446195 0.290126 0.246267 S\n0.797366 0.464739 0.926011 S\n0.453365 0.283736 0.573602 S\n0.696874 0.038693 0.749928 S\n0.458489 0.281427 0.916353 S\n0.292286 0.966390 0.584224 S\n0.948138 0.792055 0.250622 S\n",
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"elements": [
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"density": 3.7301089422418574,
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"volume": 689.794269911827,
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"formula_full": "Cr15 S24",
"formula_reduced": "Cr5S8",
"formula_anonymous": "A5B8",
"energy": -281.90117247,
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"spacegroup": 2
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{
"id": "mp-5936",
"created_at": "2022-09-04T14:44:42.875834Z",
"structure_string": "La1 Si2 Rh2\n1.0\n-2.072656 2.072656 5.176918\n2.072656 -2.072656 5.176918\n2.072656 2.072656 -5.176918\nLa Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.627535 0.627535 0.000000 Si\n0.372465 0.372465 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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"formula_full": "La1 Si2 Rh2",
"formula_reduced": "La(SiRh)2",
"formula_anonymous": "AB2C2",
"energy": -35.739412699999995,
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"spacegroup": 139
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{
"id": "mp-1425422",
"created_at": "2022-09-04T14:44:43.071272Z",
"structure_string": "Na8 W2 O10\n1.0\n5.742200 0.000000 0.000000\n-1.232653 5.643743 0.000000\n-1.691490 -3.269959 7.783665\nNa W O\n8 2 10\ndirect\n0.308268 0.512422 0.902239 Na\n0.119453 0.507362 0.292849 Na\n0.302058 0.997113 0.397918 Na\n0.697942 0.002887 0.602082 Na\n0.691732 0.487578 0.097761 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.880547 0.492638 0.707151 Na\n0.101469 0.003100 0.795099 W\n0.898531 0.996900 0.204901 W\n0.759973 0.785120 0.844161 O\n0.240027 0.214880 0.155839 O\n0.091660 0.220913 0.600666 O\n0.908340 0.779087 0.399334 O\n0.563509 0.778240 0.241769 O\n0.436491 0.221760 0.758231 O\n0.922724 0.190739 0.963422 O\n0.077276 0.809261 0.036578 O\n0.740640 0.208977 0.314483 O\n0.259360 0.791023 0.685517 O\n",
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{
"id": "mp-1227155",
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"structure_string": "Ca4 Mg4 Zn4\n1.0\n2.974984 -5.033914 0.000000\n2.974984 5.033914 0.000000\n0.000000 0.000000 9.666851\nCa Mg Zn\n4 4 4\ndirect\n0.333598 0.666402 0.198127 Ca\n0.667911 0.332089 0.322309 Ca\n0.667911 0.332089 0.677691 Ca\n0.333598 0.666402 0.801873 Ca\n0.996466 0.003534 0.264255 Mg\n0.996466 0.003534 0.735745 Mg\n0.833176 0.659644 0.000000 Mg\n0.340356 0.166824 0.000000 Mg\n0.829368 0.170632 0.000000 Zn\n0.179038 0.354903 0.500000 Zn\n0.645097 0.820962 0.500000 Zn\n0.177253 0.822747 0.500000 Zn\n",
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{
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"structure_string": "Ru1 I2 N6\n1.0\n0.000000 3.875241 3.875241\n3.875241 0.000000 3.875241\n3.875241 3.875241 0.000000\nRu I N\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n0.747692 0.747692 0.252308 N\n0.252308 0.747692 0.252308 N\n0.747692 0.252308 0.252308 N\n0.252308 0.252308 0.747692 N\n0.747692 0.252308 0.747692 N\n0.252308 0.747692 0.747692 N\n",
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"formula_full": "Ru1 I2 N6",
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{
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"structure_string": "Tm4 Te2 O4\n1.0\n1.926377 -3.336582 0.000000\n1.926377 3.336582 0.000000\n0.000000 0.000000 14.246569\nTm Te O\n4 2 4\ndirect\n0.333333 0.666667 0.902943 Tm\n0.333333 0.666667 0.597057 Tm\n0.666667 0.333333 0.402943 Tm\n0.666667 0.333333 0.097057 Tm\n0.000000 0.000000 0.250000 Te\n0.000000 0.000000 0.750000 Te\n0.333333 0.666667 0.060232 O\n0.333333 0.666667 0.439768 O\n0.666667 0.333333 0.939768 O\n0.666667 0.333333 0.560232 O\n",
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"density": 9.021114465266146,
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"volume": 183.1400668605807,
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"formula_full": "Tm4 Te2 O4",
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{
"id": "mp-1104718",
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"structure_string": "Nd1 Mg1 Ni4 H7\n1.0\n0.000000 3.828735 3.828735\n3.828735 0.000000 3.828735\n3.828735 3.828735 0.000000\nNd Mg Ni H\n1 1 4 7\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.623310 0.623310 0.130070 Ni\n0.623310 0.130070 0.623310 Ni\n0.130070 0.623310 0.623310 Ni\n0.623310 0.623310 0.623310 Ni\n0.992002 0.992002 0.507998 H\n0.507998 0.992002 0.507998 H\n0.992002 0.507998 0.507998 H\n0.507998 0.507998 0.992002 H\n0.992002 0.507998 0.992002 H\n0.507998 0.992002 0.992002 H\n0.500000 0.500000 0.500000 H\n",
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"formula_full": "Nd1 Mg1 Ni4 H7",
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{
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"created_at": "2022-09-04T14:44:42.870272Z",
"structure_string": "Na4 Eu4 Ge4 O16\n1.0\n5.379531 0.000000 0.000000\n0.000000 6.668679 0.000000\n0.000000 0.000000 11.763422\nNa Eu Ge O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.498598 0.750000 0.777587 Eu\n0.001402 0.750000 0.277587 Eu\n0.501402 0.250000 0.222413 Eu\n0.998598 0.250000 0.722413 Eu\n0.942119 0.750000 0.595058 Ge\n0.557881 0.750000 0.095058 Ge\n0.057881 0.250000 0.404942 Ge\n0.442119 0.250000 0.904942 Ge\n0.820040 0.750000 0.455409 O\n0.679960 0.750000 0.955409 O\n0.179960 0.250000 0.544591 O\n0.320040 0.250000 0.044591 O\n0.266565 0.750000 0.606485 O\n0.233435 0.750000 0.106485 O\n0.733435 0.250000 0.393515 O\n0.766565 0.250000 0.893515 O\n0.790910 0.545992 0.669038 O\n0.709090 0.954008 0.169038 O\n0.209090 0.045992 0.330962 O\n0.290910 0.454008 0.830962 O\n0.209090 0.454008 0.330962 O\n0.290910 0.045992 0.830962 O\n0.790910 0.954008 0.669038 O\n0.709090 0.545992 0.169038 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Eu",
"Ge",
"O"
],
"chemical_system": "Eu-Ge-Na-O",
"density": 4.904295205482423,
"density_atomic": 0.06634987770721062,
"volume": 422.0052992947277,
"volume_molar": 9.076340406495639,
"formula_full": "Na4 Eu4 Ge4 O16",
"formula_reduced": "NaEuGeO4",
"formula_anonymous": "ABCD4",
"energy": -215.51378995,
"energy_per_atom": -7.6969210696428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.52178995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999993,
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"updated_at": "2021-11-28T01:36:40.823000Z",
"spacegroup": 62
},
{
"id": "mp-504348",
"created_at": "2022-09-04T14:44:42.932961Z",
"structure_string": "Li6 Cu2 P4 O16\n1.0\n5.071014 0.000000 0.000000\n0.027078 6.870820 0.000000\n0.063104 0.069749 9.836963\nLi Cu P O\n6 2 4 16\ndirect\n0.677125 0.245367 0.751445 Li\n0.690458 0.738442 0.739139 Li\n0.323033 0.248259 0.004134 Li\n0.685341 0.263669 0.248787 Li\n0.308837 0.754459 0.506633 Li\n0.315076 0.251875 0.499776 Li\n0.700508 0.761762 0.275789 Cu\n0.302284 0.755542 0.994368 Cu\n0.177411 0.485156 0.748028 P\n0.818771 0.003886 0.498450 P\n0.193162 0.503622 0.244527 P\n0.803900 0.001594 0.999268 P\n0.891101 0.514055 0.278027 O\n0.313330 0.306761 0.811814 O\n0.234877 0.509745 0.086017 O\n0.327087 0.686877 0.305590 O\n0.310660 0.314514 0.298751 O\n0.317857 0.671113 0.814061 O\n0.109057 0.987589 0.030317 O\n0.666208 0.820686 0.075410 O\n0.677351 0.182724 0.554623 O\n0.241640 0.503953 0.595748 O\n0.785885 0.011425 0.335556 O\n0.696819 0.190757 0.057919 O\n0.881850 0.494721 0.778083 O\n0.747872 0.978510 0.848145 O\n0.685635 0.810410 0.540993 O\n0.115859 0.003154 0.524845 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.6580248947455907,
"density_atomic": 0.08169464930118456,
"volume": 342.73970498082554,
"volume_molar": 7.371524097983588,
"formula_full": "Li6 Cu2 P4 O16",
"formula_reduced": "Li3Cu(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -186.13572914,
"energy_per_atom": -6.647704612142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -175.14372914,
"band_gap": 0.031,
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"is_magnetic": true,
"total_magnetization": 3.9996292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.867000Z",
"spacegroup": 1
}
]
}