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{
"id": "mp-1104360",
"created_at": "2022-09-04T14:41:57.124566Z",
"structure_string": "Er3 Ga8 Ir3\n1.0\n-2.094366 4.962259 6.119905\n2.094366 -4.962259 6.119905\n2.094366 4.962259 -6.119905\nEr Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Er\n0.171286 0.171286 0.000000 Er\n0.828714 0.828714 0.000000 Er\n0.660704 0.374215 0.286489 Ga\n0.339296 0.625785 0.713511 Ga\n0.087725 0.374215 0.713511 Ga\n0.912275 0.625785 0.286489 Ga\n0.538096 0.165947 0.372149 Ga\n0.461904 0.834053 0.627851 Ga\n0.793798 0.165947 0.627851 Ga\n0.206202 0.834053 0.372149 Ga\n0.000000 0.500000 0.500000 Ir\n0.214773 0.000000 0.214773 Ir\n0.785227 0.000000 0.785227 Ir\n",
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{
"id": "mp-1104362",
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"structure_string": "La2 Ta2 O9\n1.0\n1.961822 7.878195 0.000000\n-1.961822 7.878195 0.000000\n0.000000 2.578985 6.282762\nLa Ta O\n2 2 9\ndirect\n0.304923 0.304923 0.186479 La\n0.695077 0.695077 0.813521 La\n0.038116 0.038116 0.196037 Ta\n0.961884 0.961884 0.803963 Ta\n0.079298 0.079298 0.845040 O\n0.920702 0.920702 0.154960 O\n0.546695 0.546695 0.163147 O\n0.453305 0.453305 0.836853 O\n0.000000 0.000000 0.500000 O\n0.174221 0.174221 0.080798 O\n0.825779 0.825779 0.919202 O\n0.721614 0.721614 0.436444 O\n0.278386 0.278386 0.563556 O\n",
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{
"id": "mp-1104363",
"created_at": "2022-09-04T14:43:03.880639Z",
"structure_string": "K3 Sc1 V2 O8\n1.0\n2.916961 -5.052325 0.000000\n2.916961 5.052325 0.000000\n0.000000 0.000000 7.486861\nK Sc V O\n3 1 2 8\ndirect\n0.333333 0.666667 0.676461 K\n0.666667 0.333333 0.323539 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.246195 V\n0.666667 0.333333 0.753805 V\n0.333333 0.666667 0.021692 O\n0.666667 0.333333 0.978308 O\n0.169552 0.830448 0.330209 O\n0.830448 0.169552 0.669791 O\n0.169552 0.339104 0.330209 O\n0.830448 0.660896 0.669791 O\n0.660896 0.830448 0.330209 O\n0.339104 0.169552 0.669791 O\n",
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"formula_full": "K3 Sc1 V2 O8",
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"spacegroup": 164
},
{
"id": "mp-1104364",
"created_at": "2022-09-04T14:47:59.927928Z",
"structure_string": "Cd2 Br4 O8\n1.0\n3.735596 0.000000 0.000000\n0.000000 7.554935 0.000000\n0.000000 0.000000 8.898071\nCd Br O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.778477 0.392419 Br\n0.000000 0.221523 0.607581 Br\n0.500000 0.721523 0.892419 Br\n0.500000 0.278477 0.107581 Br\n0.500000 0.277305 0.347414 O\n0.500000 0.722695 0.652586 O\n0.000000 0.222695 0.847414 O\n0.000000 0.777305 0.152586 O\n0.500000 0.723892 0.113880 O\n0.500000 0.276108 0.886120 O\n0.000000 0.776108 0.613880 O\n0.000000 0.223892 0.386120 O\n",
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"formula_full": "Cd2 Br4 O8",
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"energy": -49.63752938,
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{
"id": "mp-1104365",
"created_at": "2022-09-04T14:44:26.896642Z",
"structure_string": "Y10 Ir4\n1.0\n0.000000 6.549304 0.000000\n-0.009876 0.000000 7.231263\n7.836272 -3.274652 -0.916517\nY Ir\n10 4\ndirect\n0.970097 0.918458 0.181747 Y\n0.788349 0.581542 0.818253 Y\n0.029903 0.081542 0.818253 Y\n0.211651 0.418458 0.181747 Y\n0.653865 0.818946 0.442568 Y\n0.211296 0.681054 0.557432 Y\n0.346135 0.181054 0.557432 Y\n0.788704 0.318946 0.442568 Y\n0.427241 0.750000 0.000000 Y\n0.572759 0.250000 0.000000 Y\n0.827800 0.573239 0.218674 Ir\n0.609125 0.926761 0.781326 Ir\n0.172200 0.426761 0.781326 Ir\n0.390875 0.073239 0.218674 Ir\n",
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"elements": [
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"density": 7.419334287556518,
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"volume": 371.0645208989625,
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"formula_full": "Y10 Ir4",
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"formula_anonymous": "A2B5",
"energy": -109.01457137,
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"updated_at": "2021-11-28T01:36:38.137000Z",
"spacegroup": 15
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{
"id": "mp-1104366",
"created_at": "2022-09-04T14:43:33.511861Z",
"structure_string": "Ti4 Ni1 S8\n1.0\n3.415861 5.695032 0.000000\n-3.415861 5.695032 0.000000\n0.000000 5.649602 5.896542\nTi Ni S\n4 1 8\ndirect\n0.255392 0.744608 0.500000 Ti\n0.744608 0.255392 0.500000 Ti\n0.260062 0.260062 0.994121 Ti\n0.739938 0.739938 0.005879 Ti\n0.000000 0.000000 0.000000 Ni\n0.963571 0.963571 0.326533 S\n0.036429 0.036429 0.673467 S\n0.454192 0.454192 0.334432 S\n0.545808 0.545808 0.665568 S\n0.039400 0.550128 0.166175 S\n0.550128 0.039400 0.166175 S\n0.960600 0.449872 0.833825 S\n0.449872 0.960600 0.833825 S\n",
"nsites": 13,
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"elements": [
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],
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"volume": 229.41602491496278,
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"formula_full": "Ti4 Ni1 S8",
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"spacegroup": 12
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{
"id": "mp-1104368",
"created_at": "2022-09-04T14:48:28.414498Z",
"structure_string": "Li4 Pr4 Ge6\n1.0\n2.240669 -9.445292 0.000000\n2.240669 9.445292 0.000000\n0.000000 0.000000 7.003361\nLi Pr Ge\n4 4 6\ndirect\n0.809572 0.190428 0.438145 Li\n0.190428 0.809572 0.561855 Li\n0.809572 0.190428 0.061855 Li\n0.190428 0.809572 0.938145 Li\n0.551909 0.448091 0.750000 Pr\n0.448091 0.551909 0.250000 Pr\n0.341915 0.658085 0.750000 Pr\n0.658085 0.341915 0.250000 Pr\n0.938559 0.061441 0.931368 Ge\n0.061441 0.938559 0.068632 Ge\n0.938559 0.061441 0.568632 Ge\n0.061441 0.938559 0.431368 Ge\n0.719893 0.280107 0.750000 Ge\n0.280107 0.719893 0.250000 Ge\n",
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"elements": [
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"density": 5.754255391616458,
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{
"id": "mp-1104369",
"created_at": "2022-09-04T14:41:26.192865Z",
"structure_string": "Na2 V4 O8\n1.0\n-0.035478 0.000067 5.025959\n-0.000092 6.082960 0.000080\n-5.748217 -3.041413 -1.540732\nNa V O\n2 4 8\ndirect\n0.750000 0.698987 0.000003 Na\n0.250000 0.301013 0.999998 Na\n0.237933 0.385902 0.506649 V\n0.262102 0.879246 0.493336 V\n0.762064 0.614099 0.493352 V\n0.737900 0.120754 0.506663 V\n0.026659 0.533983 0.307237 O\n0.473366 0.226742 0.692770 O\n0.973348 0.466017 0.692763 O\n0.526628 0.773259 0.307230 O\n0.474561 0.715382 0.671002 O\n0.025421 0.044376 0.328998 O\n0.525433 0.284617 0.328998 O\n0.974585 0.955624 0.671002 O\n",
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"formula_full": "Na2 V4 O8",
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:43:53.926850Z",
"structure_string": "Nb6 Zn7\n1.0\n-2.549212 -4.415364 0.000000\n-5.098424 0.000000 0.000000\n-2.549212 -1.471788 -9.171771\nNb Zn\n6 7\ndirect\n0.835512 0.835512 0.493465 Nb\n0.164488 0.164488 0.506535 Nb\n0.649992 0.649992 0.050023 Nb\n0.350008 0.350008 0.949977 Nb\n0.544871 0.544871 0.365387 Nb\n0.455129 0.455129 0.634613 Nb\n0.000000 0.000000 0.000000 Zn\n0.906587 0.906587 0.772638 Zn\n0.414187 0.906587 0.772638 Zn\n0.906587 0.414187 0.772638 Zn\n0.093413 0.093413 0.227362 Zn\n0.585813 0.093413 0.227362 Zn\n0.093413 0.585813 0.227362 Zn\n",
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"formula_full": "Nb6 Zn7",
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{
"id": "mp-1104373",
"created_at": "2022-09-04T14:40:40.760117Z",
"structure_string": "Ce3 Ga10 Ni1\n1.0\n4.223785 0.000000 0.000000\n0.000000 4.310064 0.000000\n0.000000 0.000000 15.269398\nCe Ga Ni\n3 10 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.245736 Ce\n0.000000 0.000000 0.754264 Ce\n0.500000 0.500000 0.184615 Ga\n0.500000 0.500000 0.815385 Ga\n0.500000 0.500000 0.341900 Ga\n0.500000 0.500000 0.658100 Ga\n0.500000 0.000000 0.419244 Ga\n0.500000 0.000000 0.580756 Ga\n0.500000 0.000000 0.085016 Ga\n0.500000 0.000000 0.914984 Ga\n0.000000 0.500000 0.084189 Ga\n0.000000 0.500000 0.915811 Ga\n0.000000 0.000000 0.000000 Ni\n",
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"formula_full": "Ce3 Ga10 Ni1",
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{
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"volume_molar": 11.470894982336516,
"formula_full": "In1 Mo6 S8",
"formula_reduced": "In(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -114.56384458,
"energy_per_atom": -7.637589638666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.53984458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.439000Z",
"spacegroup": 148
}
]
}