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{
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{
"id": "mp-1193123",
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{
"id": "mp-1002115",
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"structure_string": "La2 Pd2\n1.0\n1.986772 -5.563599 0.000000\n1.986772 5.563599 0.000000\n0.000000 0.000000 4.694310\nLa Pd\n2 2\ndirect\n0.864330 0.135670 0.750000 La\n0.135670 0.864330 0.250000 La\n0.586886 0.413114 0.750000 Pd\n0.413114 0.586886 0.250000 Pd\n",
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},
{
"id": "mp-1095657",
"created_at": "2022-09-04T14:43:52.051756Z",
"structure_string": "Tb4 Sb8\n1.0\n3.076196 -3.080062 0.000000\n3.076196 3.080062 0.000000\n0.000000 0.000000 17.766953\nTb Sb\n4 8\ndirect\n0.359614 0.359614 0.889496 Tb\n0.640386 0.640386 0.110504 Tb\n0.140386 0.140386 0.389496 Tb\n0.859614 0.859614 0.610504 Tb\n0.362851 0.362851 0.565123 Sb\n0.637149 0.637149 0.434877 Sb\n0.137149 0.137149 0.065123 Sb\n0.862851 0.862851 0.934877 Sb\n0.375045 0.875045 0.750000 Sb\n0.124955 0.624955 0.250000 Sb\n0.624955 0.124955 0.250000 Sb\n0.875045 0.375045 0.750000 Sb\n",
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{
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"structure_string": "B1 C5\n1.0\n-1.258025 1.258025 5.704881\n1.258025 -1.258025 5.704881\n1.258025 1.258025 -5.704881\nB C\n1 5\ndirect\n0.750000 0.250000 0.500000 B\n0.843719 0.843719 0.000000 C\n0.156281 0.156281 0.000000 C\n0.500000 0.500000 0.000000 C\n0.419884 0.919884 0.500000 C\n0.080116 0.580116 0.500000 C\n",
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"spacegroup": 119
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{
"id": "mp-760220",
"created_at": "2022-09-04T14:43:51.789824Z",
"structure_string": "Ti1 V15 O24\n1.0\n5.559247 0.000000 0.000000\n0.821562 9.112047 0.000000\n0.814470 3.317205 8.499832\nTi V O\n1 15 24\ndirect\n0.293665 0.072213 0.071003 Ti\n0.798898 0.577891 0.072921 V\n0.698525 0.178619 0.173250 V\n0.700768 0.424990 0.426642 V\n0.196606 0.672265 0.178134 V\n0.799388 0.823937 0.323870 V\n0.800925 0.074097 0.574111 V\n0.298501 0.324780 0.324890 V\n0.796850 0.324309 0.825042 V\n0.203155 0.172162 0.673421 V\n0.297831 0.573458 0.576294 V\n0.701279 0.675300 0.675567 V\n0.203881 0.925332 0.424516 V\n0.202614 0.427074 0.926769 V\n0.303324 0.827337 0.823251 V\n0.698699 0.924596 0.925005 V\n0.847831 0.376673 0.026339 O\n0.010162 0.031292 0.214467 O\n0.344949 0.274191 0.127345 O\n0.997155 0.471350 0.277967 O\n0.850626 0.776450 0.128700 O\n0.338871 0.881729 0.032058 O\n0.496263 0.527075 0.224673 O\n0.653932 0.222347 0.374297 O\n0.850036 0.277118 0.626948 O\n0.501675 0.974042 0.273210 O\n0.153432 0.123920 0.470038 O\n0.650987 0.624047 0.474804 O\n0.849453 0.875248 0.523085 O\n0.346706 0.373247 0.528552 O\n0.500615 0.029568 0.719731 O\n0.998103 0.524970 0.724475 O\n0.152627 0.723405 0.376444 O\n0.349175 0.776311 0.624671 O\n0.496185 0.471446 0.778583 O\n0.004738 0.974924 0.773526 O\n0.647100 0.129188 0.974062 O\n0.157924 0.216260 0.883671 O\n0.650431 0.720066 0.874718 O\n0.156111 0.626770 0.972948 O\n",
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"elements": [
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"density": 4.612421329413955,
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"volume": 430.56850933502517,
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"formula_full": "Ti1 V15 O24",
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"energy": -365.98214041,
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{
"id": "mp-1218485",
"created_at": "2022-09-04T14:43:51.796784Z",
"structure_string": "Sr3 Co1 Ru1 O7\n1.0\n-1.973558 1.973558 10.357648\n1.973558 -1.973558 10.357648\n1.973558 1.973558 -10.357648\nSr Co Ru O\n3 1 1 7\ndirect\n0.320345 0.320345 0.000000 Sr\n0.685006 0.685006 0.000000 Sr\n0.489042 0.489042 0.000000 Sr\n0.894514 0.894514 0.000000 Co\n0.096682 0.096682 0.000000 Ru\n0.803759 0.803759 0.000000 O\n0.195559 0.195559 0.000000 O\n0.004971 0.004971 0.000000 O\n0.904925 0.404925 0.500000 O\n0.404925 0.904925 0.500000 O\n0.100136 0.600136 0.500000 O\n0.600136 0.100136 0.500000 O\n",
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"elements": [
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],
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"density": 5.503861212886268,
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"volume": 161.36930456030868,
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"formula_full": "Sr3 Co1 Ru1 O7",
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"formula_anonymous": "ABC3D7",
"energy": -83.65461605,
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"spacegroup": 107
},
{
"id": "mp-1025365",
"created_at": "2022-09-04T14:43:51.842125Z",
"structure_string": "Sc1 V2 Ga4\n1.0\n-3.253654 3.253654 2.602037\n3.253654 -3.253654 2.602037\n3.253654 3.253654 -2.602037\nSc V Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.750000 0.500000 V\n0.750000 0.250000 0.500000 V\n0.299964 0.299964 0.599929 Ga\n0.700036 0.700036 0.400071 Ga\n0.700036 0.299964 0.000000 Ga\n0.299964 0.700036 0.000000 Ga\n",
"nsites": 7,
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"elements": [
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],
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{
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"structure_string": "Ti2 Zn2 P4 O14\n1.0\n6.014178 0.000000 0.000000\n2.326210 6.111606 0.000000\n0.734447 0.772548 7.237424\nTi Zn P O\n2 2 4 14\ndirect\n0.247554 0.147017 0.194709 Ti\n0.752446 0.852983 0.805291 Ti\n0.366881 0.655009 0.667503 Zn\n0.633119 0.344991 0.332497 Zn\n0.180418 0.671030 0.097211 P\n0.819582 0.328970 0.902789 P\n0.239202 0.207483 0.614695 P\n0.760798 0.792517 0.385305 P\n0.115085 0.702991 0.893067 O\n0.884915 0.297009 0.106933 O\n0.275231 0.838325 0.148130 O\n0.724769 0.161675 0.851870 O\n0.347001 0.432917 0.152914 O\n0.652999 0.567083 0.847086 O\n0.617412 0.634867 0.432762 O\n0.382588 0.365133 0.567238 O\n0.085246 0.211779 0.458546 O\n0.914754 0.788221 0.541454 O\n0.071929 0.306017 0.792324 O\n0.604717 0.028294 0.314677 O\n0.395283 0.971706 0.685323 O\n0.928071 0.693983 0.207676 O\n",
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"formula_full": "Ti2 Zn2 P4 O14",
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{
"id": "mp-863330",
"created_at": "2022-09-04T14:43:51.796156Z",
"structure_string": "Li3 Cr3 Fe1 O8\n1.0\n5.173942 -2.942073 0.000000\n5.173942 2.942073 0.000000\n3.500983 0.000000 4.813376\nLi Cr Fe O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.741151 0.741151 0.741151 O\n0.757049 0.228852 0.228852 O\n0.228852 0.228852 0.757049 O\n0.258849 0.258849 0.258849 O\n0.228852 0.757049 0.228852 O\n0.242951 0.771148 0.771148 O\n0.771148 0.771148 0.242951 O\n0.771148 0.242951 0.771148 O\n",
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"volume": 146.53952661508598,
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"formula_full": "Li3 Cr3 Fe1 O8",
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"energy": -115.20532377,
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{
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"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.180054 0.038951 0.032135\n-0.685291 5.233925 0.055846\n-1.877822 -2.730400 6.596609\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.919864 0.563792 0.172967 Li\n0.507370 0.500660 0.504313 Mn\n0.998967 0.998035 0.993747 V\n0.440804 0.118089 0.758841 P\n0.555229 0.884829 0.242074 P\n0.271586 0.135170 0.910257 O\n0.362245 0.824959 0.602152 O\n0.365810 0.329881 0.665691 O\n0.242109 0.801239 0.132658 O\n0.746663 0.207360 0.893435 O\n0.644763 0.671883 0.335349 O\n0.647829 0.181858 0.392578 O\n0.719810 0.848419 0.086480 O\n0.118469 0.315604 0.246082 F\n0.877537 0.690696 0.751961 F\n",
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"formula_full": "Li1 Mn1 V1 P2 O8 F2",
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{
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"created_at": "2022-09-04T14:43:51.867176Z",
"structure_string": "Mg8 Si4\n1.0\n6.299129 0.000000 0.000000\n2.929397 5.902517 0.000000\n1.804558 2.225683 6.676177\nMg Si\n8 4\ndirect\n0.134049 0.084558 0.199622 Mg\n0.788126 0.470837 0.788078 Mg\n0.852723 0.013044 0.636716 Mg\n0.633875 0.691850 0.137873 Mg\n0.336339 0.982469 0.710054 Mg\n0.320803 0.570561 0.539635 Mg\n0.164148 0.585445 0.982591 Mg\n0.523994 0.248300 0.271526 Mg\n0.479039 0.188456 0.899989 Si\n0.870321 0.006302 0.019848 Si\n0.039380 0.367913 0.425140 Si\n0.857558 0.789797 0.388930 Si\n",
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"formula_full": "Mg8 Si4",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.009000Z",
"spacegroup": 1
},
{
"id": "mp-1074934",
"created_at": "2022-09-04T14:43:51.871002Z",
"structure_string": "Mg6 Si8\n1.0\n-6.306255 0.000000 0.000000\n-0.723839 -6.467975 0.000000\n2.305681 2.707245 6.519643\nMg Si\n6 8\ndirect\n0.860168 0.519046 0.391327 Mg\n0.458761 0.788333 0.523158 Mg\n0.553956 0.258998 0.920228 Mg\n0.737007 0.745412 0.928404 Mg\n0.950613 0.966811 0.402043 Mg\n0.138970 0.152522 0.151514 Mg\n0.963556 0.312813 0.789726 Si\n0.251069 0.734621 0.777803 Si\n0.095624 0.581350 0.139387 Si\n0.431525 0.716306 0.115787 Si\n0.899625 0.935531 0.739181 Si\n0.601639 0.361505 0.553464 Si\n0.232569 0.324282 0.599868 Si\n0.571559 0.102698 0.214802 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.313609421080548,
"density_atomic": 0.052645876385544695,
"volume": 265.92776037144796,
"volume_molar": 11.438960035345781,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.02237874,
"energy_per_atom": -3.6444556242857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.59037874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.344000Z",
"spacegroup": 1
}
]
}