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{
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{
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{
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{
"id": "mp-1180547",
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"structure_string": "Li2 Al2 H8\n1.0\n5.213270 3.200271 0.000000\n-5.213270 3.200271 0.000000\n0.000000 3.141976 3.247451\nLi Al H\n2 2 8\ndirect\n0.638653 0.361347 0.250000 Li\n0.361347 0.638653 0.750000 Li\n0.123495 0.876505 0.250000 Al\n0.876505 0.123495 0.750000 Al\n0.378702 0.963935 0.825198 H\n0.621298 0.036065 0.174802 H\n0.963935 0.378702 0.325198 H\n0.036065 0.621298 0.674802 H\n0.208696 0.298683 0.682020 H\n0.791304 0.701317 0.317980 H\n0.298683 0.208696 0.182020 H\n0.701317 0.791304 0.817980 H\n",
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{
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{
"id": "mp-14500",
"created_at": "2022-09-04T14:47:11.534605Z",
"structure_string": "Sr2 As12 Pt8\n1.0\n4.224069 4.362741 0.000000\n-4.224069 4.362741 0.000000\n0.000000 0.199033 12.150359\nSr As Pt\n2 12 8\ndirect\n0.596076 0.403924 0.250000 Sr\n0.403924 0.596076 0.750000 Sr\n0.863502 0.903724 0.691569 As\n0.096276 0.136498 0.808431 As\n0.136498 0.096276 0.308431 As\n0.903724 0.863502 0.191569 As\n0.120778 0.376640 0.056313 As\n0.623360 0.879222 0.443687 As\n0.879222 0.623360 0.943687 As\n0.376640 0.120778 0.556313 As\n0.615500 0.123255 0.945042 As\n0.876745 0.384500 0.554958 As\n0.123255 0.615500 0.445042 As\n0.384500 0.876745 0.054958 As\n0.076604 0.493902 0.250294 Pt\n0.506098 0.923396 0.249706 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.493902 0.076604 0.750294 Pt\n0.923396 0.506098 0.749706 Pt\n",
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},
{
"id": "mp-18718",
"created_at": "2022-09-04T14:47:10.097800Z",
"structure_string": "Ca2 Ni8 O16\n1.0\n-3.186092 4.744824 0.000028\n-7.066163 -4.744915 5.055065\n1.953337 4.753839 3.961609\nCa Ni O\n2 8 16\ndirect\n0.750002 0.749995 0.499997 Ca\n0.250002 0.250004 0.499998 Ca\n0.500014 0.499999 0.999999 Ni\n0.999990 0.999999 0.000002 Ni\n0.749995 0.749997 0.999997 Ni\n0.749990 0.250002 0.000004 Ni\n0.000006 0.499998 0.000000 Ni\n0.250003 0.249996 0.000002 Ni\n0.250003 0.750004 0.999999 Ni\n0.500000 0.999998 0.000001 Ni\n0.085760 0.638096 0.828510 O\n0.585731 0.138083 0.828527 O\n0.414246 0.861919 0.171477 O\n0.914258 0.361905 0.171493 O\n0.356472 0.881176 0.820077 O\n0.856466 0.381176 0.820074 O\n0.910032 0.852313 0.179917 O\n0.410023 0.352318 0.179925 O\n0.143535 0.618826 0.179927 O\n0.643532 0.118823 0.179924 O\n0.676535 0.618825 0.179927 O\n0.176545 0.118824 0.179923 O\n0.823459 0.881177 0.820076 O\n0.323464 0.381175 0.820072 O\n0.589971 0.647683 0.820075 O\n0.089972 0.147688 0.820084 O\n",
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"formula_full": "Ca2 Ni8 O16",
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{
"id": "mp-22243",
"created_at": "2022-09-04T14:47:10.099611Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.930033 0.000000 0.000000\n0.000000 5.984328 0.000000\n0.000000 0.000000 10.446960\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993673 0.249999 0.271993 Ni\n0.506327 0.249999 0.771993 Ni\n0.006327 0.750000 0.728006 Ni\n0.493673 0.750000 0.228007 Ni\n0.064393 0.249999 0.593797 As\n0.435607 0.249999 0.093796 As\n0.935606 0.750000 0.406203 As\n0.564393 0.750000 0.906204 As\n0.781907 0.249999 0.096369 O\n0.218092 0.750000 0.903631 O\n0.718094 0.249999 0.596369 O\n0.281908 0.750000 0.403631 O\n0.704860 0.750000 0.057456 O\n0.295140 0.249999 0.942544 O\n0.204860 0.249999 0.442544 O\n0.795139 0.750000 0.557456 O\n0.227154 0.472132 0.669874 O\n0.727154 0.527867 0.830126 O\n0.772846 0.972133 0.330126 O\n0.272846 0.027867 0.169874 O\n0.772846 0.527867 0.330126 O\n0.272846 0.472132 0.169874 O\n0.227154 0.027867 0.669874 O\n0.727154 0.972133 0.830126 O\n",
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{
"id": "mp-1202770",
"created_at": "2022-09-04T14:47:15.226275Z",
"structure_string": "Rb3 Mo10 O30\n1.0\n0.000000 -7.704706 0.000000\n-8.350642 3.852353 4.640837\n0.090501 0.000000 -10.357228\nRb Mo O\n3 10 30\ndirect\n0.500000 0.000000 0.500000 Rb\n0.816378 0.632756 0.282193 Rb\n0.183622 0.367244 0.717807 Rb\n0.223036 0.446072 0.172395 Mo\n0.776964 0.553928 0.827605 Mo\n0.821639 0.155712 0.959580 Mo\n0.334073 0.155712 0.959580 Mo\n0.178361 0.844288 0.040420 Mo\n0.665927 0.844288 0.040420 Mo\n0.610765 0.720695 0.656983 Mo\n0.109930 0.720695 0.656983 Mo\n0.389235 0.279305 0.343017 Mo\n0.890070 0.279305 0.343017 Mo\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.248021 0.496041 0.032013 O\n0.751979 0.503959 0.967987 O\n0.314983 0.629967 0.335126 O\n0.685017 0.370033 0.664874 O\n0.578165 0.156331 0.989871 O\n0.421835 0.843669 0.010129 O\n0.088247 0.176493 0.991882 O\n0.911753 0.823507 0.008118 O\n0.844449 0.688897 0.688566 O\n0.155551 0.311103 0.311434 O\n0.357655 0.715310 0.671367 O\n0.642345 0.284690 0.328633 O\n0.838662 0.196648 0.814761 O\n0.357985 0.196648 0.814761 O\n0.161338 0.803352 0.185239 O\n0.642015 0.803352 0.185239 O\n0.942094 0.367759 0.161489 O\n0.425666 0.367759 0.161489 O\n0.057906 0.632241 0.838511 O\n0.574334 0.632241 0.838511 O\n0.689251 0.818563 0.556439 O\n0.129312 0.818563 0.556439 O\n0.310749 0.181437 0.443561 O\n0.870688 0.181437 0.443561 O\n0.714976 0.920147 0.854673 O\n0.205171 0.920147 0.854673 O\n0.285024 0.079853 0.145327 O\n0.794829 0.079853 0.145327 O\n",
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{
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"structure_string": "Lu8 Ge8 O28\n1.0\n6.760639 0.000000 0.000000\n0.000000 6.760639 0.000000\n0.000000 0.000000 12.295532\nLu Ge O\n8 8 28\ndirect\n0.643384 0.872812 0.385359 Lu\n0.356616 0.127188 0.885359 Lu\n0.872812 0.643384 0.614641 Lu\n0.372812 0.856616 0.135359 Lu\n0.627188 0.143384 0.635359 Lu\n0.856616 0.372812 0.864641 Lu\n0.143384 0.627188 0.364641 Lu\n0.127188 0.356616 0.114641 Lu\n0.648568 0.399351 0.382818 Ge\n0.351432 0.600649 0.882818 Ge\n0.399351 0.648568 0.617182 Ge\n0.899351 0.851432 0.132818 Ge\n0.100649 0.148568 0.632818 Ge\n0.851432 0.899351 0.867182 Ge\n0.148568 0.100649 0.367182 Ge\n0.600649 0.351432 0.117182 Ge\n0.303935 0.696065 0.750000 O\n0.803935 0.803935 0.000000 O\n0.196065 0.196065 0.500000 O\n0.696065 0.303935 0.250000 O\n0.462633 0.580610 0.379333 O\n0.537367 0.419390 0.879333 O\n0.580610 0.462633 0.620667 O\n0.080610 0.037367 0.129333 O\n0.919390 0.962633 0.629333 O\n0.037367 0.080610 0.870667 O\n0.962633 0.919390 0.370667 O\n0.419390 0.537367 0.120667 O\n0.337876 0.933288 0.320156 O\n0.662124 0.066712 0.820156 O\n0.933288 0.337876 0.679844 O\n0.433288 0.162124 0.070156 O\n0.823527 0.357556 0.043538 O\n0.142444 0.323527 0.293538 O\n0.857556 0.676473 0.793538 O\n0.323527 0.142444 0.706462 O\n0.676473 0.857556 0.206462 O\n0.176473 0.642444 0.543538 O\n0.357556 0.823527 0.956462 O\n0.642444 0.176473 0.456462 O\n0.066712 0.662124 0.179844 O\n0.837876 0.566712 0.429844 O\n0.162124 0.433288 0.929844 O\n0.566712 0.837876 0.570156 O\n",
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"total_magnetization": 0.0003601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.224000Z",
"spacegroup": 92
},
{
"id": "mp-28988",
"created_at": "2022-09-04T14:47:03.756861Z",
"structure_string": "In28 Br36\n1.0\n12.921311 0.000000 0.000000\n0.000000 12.921311 0.000000\n0.000000 0.000000 12.921311\nIn Br\n28 36\ndirect\n0.817667 0.433110 0.328493 In\n0.317667 0.066890 0.671507 In\n0.182333 0.933110 0.171507 In\n0.066890 0.671507 0.317667 In\n0.171507 0.182333 0.933110 In\n0.671507 0.317667 0.066890 In\n0.433110 0.328493 0.817667 In\n0.328493 0.817667 0.433110 In\n0.933110 0.171507 0.182333 In\n0.566890 0.828493 0.682333 In\n0.828493 0.682333 0.566890 In\n0.682333 0.566890 0.828493 In\n0.182333 0.566890 0.671507 In\n0.682333 0.933110 0.328493 In\n0.817667 0.066890 0.828493 In\n0.933110 0.328493 0.682333 In\n0.828493 0.817667 0.066890 In\n0.328493 0.682333 0.933110 In\n0.566890 0.671507 0.182333 In\n0.671507 0.182333 0.566890 In\n0.066890 0.828493 0.817667 In\n0.433110 0.171507 0.317667 In\n0.171507 0.317667 0.433110 In\n0.317667 0.433110 0.171507 In\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.947650 0.199943 0.454828 Br\n0.447650 0.300057 0.545172 Br\n0.052350 0.699943 0.045172 Br\n0.300057 0.545172 0.447650 Br\n0.045172 0.052350 0.699943 Br\n0.545172 0.447650 0.300057 Br\n0.199943 0.454828 0.947650 Br\n0.454828 0.947650 0.199943 Br\n0.699943 0.045172 0.052350 Br\n0.800057 0.954828 0.552350 Br\n0.954828 0.552350 0.800057 Br\n0.552350 0.800057 0.954828 Br\n0.052350 0.800057 0.545172 Br\n0.552350 0.699943 0.454828 Br\n0.947650 0.300057 0.954828 Br\n0.829040 0.670960 0.329040 Br\n0.699943 0.454828 0.552350 Br\n0.454828 0.552350 0.699943 Br\n0.800057 0.545172 0.052350 Br\n0.545172 0.052350 0.800057 Br\n0.300057 0.954828 0.947650 Br\n0.199943 0.045172 0.447650 Br\n0.045172 0.447650 0.199943 Br\n0.447650 0.199943 0.045172 Br\n0.170960 0.329040 0.670960 Br\n0.329040 0.670960 0.170960 Br\n0.670960 0.170960 0.329040 Br\n0.829040 0.829040 0.829040 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.170960 0.170960 0.170960 Br\n0.329040 0.829040 0.670960 Br\n0.670960 0.329040 0.829040 Br\n0.954828 0.947650 0.300057 Br\n",
"nsites": 64,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.688672514554444,
"density_atomic": 0.02966608490586563,
"volume": 2157.345676151079,
"volume_molar": 20.299748952748704,
"formula_full": "In28 Br36",
"formula_reduced": "In7Br9",
"formula_anonymous": "A7B9",
"energy": -200.73955695,
"energy_per_atom": -3.13655557734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.51555695,
"band_gap": 1.5468,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.912000Z",
"spacegroup": 205
},
{
"id": "mp-568942",
"created_at": "2022-09-04T14:47:15.230936Z",
"structure_string": "Lu10 Ni2 Pb6\n1.0\n4.499611 -7.793555 0.000000\n4.499611 7.793555 0.000000\n0.000000 0.000000 6.564487\nLu Ni Pb\n10 2 6\ndirect\n0.235668 0.000000 0.250000 Lu\n0.764332 0.000000 0.750000 Lu\n0.000000 0.235668 0.250000 Lu\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.666667 0.333333 0.000000 Lu\n0.000000 0.764332 0.750000 Lu\n0.235668 0.235668 0.750000 Lu\n0.333333 0.666667 0.000000 Lu\n0.764332 0.764332 0.250000 Lu\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.400287 0.000000 0.750000 Pb\n0.000000 0.400287 0.750000 Pb\n0.400287 0.400287 0.250000 Pb\n0.599713 0.000000 0.250000 Pb\n0.000000 0.599713 0.250000 Pb\n0.599713 0.599713 0.750000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Pb"
],
"chemical_system": "Lu-Ni-Pb",
"density": 11.217704177520211,
"density_atomic": 0.03909589344903671,
"volume": 460.40641131437053,
"volume_molar": 15.403512309675532,
"formula_full": "Lu10 Ni2 Pb6",
"formula_reduced": "Lu5NiPb3",
"formula_anonymous": "AB3C5",
"energy": -87.67924002000001,
"energy_per_atom": -4.87106889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.67924002000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.709000Z",
"spacegroup": 193
}
]
}