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{
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"structure_string": "K4 Ce4 F16\n1.0\n3.794745 0.000000 0.000000\n0.000000 6.377013 0.000000\n0.000000 0.000000 15.830385\nK Ce F\n4 4 16\ndirect\n0.250000 0.223009 0.298285 K\n0.750000 0.776991 0.701715 K\n0.250000 0.723009 0.201715 K\n0.750000 0.276991 0.798285 K\n0.750000 0.248991 0.061934 Ce\n0.250000 0.751009 0.938066 Ce\n0.750000 0.748991 0.438066 Ce\n0.250000 0.251009 0.561934 Ce\n0.750000 0.363821 0.463868 F\n0.250000 0.636179 0.536132 F\n0.750000 0.863821 0.036132 F\n0.250000 0.136179 0.963868 F\n0.250000 0.504669 0.059142 F\n0.750000 0.495331 0.940858 F\n0.250000 0.004669 0.440858 F\n0.750000 0.995331 0.559142 F\n0.250000 0.103796 0.136095 F\n0.750000 0.896204 0.863905 F\n0.250000 0.603796 0.363905 F\n0.750000 0.396204 0.636095 F\n0.750000 0.411624 0.194148 F\n0.250000 0.588376 0.805852 F\n0.750000 0.911624 0.305852 F\n0.250000 0.088376 0.694148 F\n",
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{
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{
"id": "mp-677070",
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"structure_string": "V18 Ni2 O30\n1.0\n7.534096 0.000000 0.000000\n3.444539 8.121133 0.000000\n2.838948 0.381313 8.630910\nV Ni O\n18 2 30\ndirect\n0.768820 0.941164 0.321497 V\n0.130584 0.860808 0.076418 V\n0.367991 0.141087 0.920711 V\n0.732386 0.057651 0.677845 V\n0.967932 0.340004 0.520349 V\n0.267614 0.942349 0.322155 V\n0.330533 0.259973 0.280158 V\n0.632009 0.858913 0.079289 V\n0.569504 0.538929 0.122953 V\n0.869416 0.139192 0.923582 V\n0.933163 0.461222 0.879976 V\n0.231180 0.058836 0.678503 V\n0.477202 0.340989 0.514352 V\n0.522798 0.659011 0.485648 V\n0.066837 0.538778 0.120024 V\n0.430496 0.461071 0.877047 V\n0.669467 0.740027 0.719842 V\n0.032068 0.659996 0.479651 V\n0.163196 0.741385 0.723979 Ni\n0.836804 0.258615 0.276021 Ni\n0.110994 0.922068 0.861864 O\n0.328069 0.961764 0.078802 O\n0.487476 0.978115 0.741529 O\n0.906108 0.821579 0.658624 O\n0.704219 0.114300 0.465014 O\n0.927888 0.160239 0.678349 O\n0.072112 0.839761 0.321651 O\n0.295781 0.885700 0.534986 O\n0.093892 0.178421 0.341376 O\n0.512524 0.021885 0.258471 O\n0.311882 0.315971 0.060940 O\n0.519579 0.364414 0.278370 O\n0.671931 0.038236 0.921198 O\n0.889006 0.077932 0.138136 O\n0.688494 0.378213 0.939118 O\n0.110501 0.222850 0.861730 O\n0.913414 0.516604 0.661217 O\n0.130239 0.556340 0.880959 O\n0.274286 0.239229 0.523191 O\n0.489907 0.283497 0.736682 O\n0.291119 0.574016 0.532311 O\n0.708881 0.425984 0.467689 O\n0.510093 0.716503 0.263318 O\n0.725714 0.760771 0.476809 O\n0.869761 0.443660 0.119041 O\n0.086586 0.483396 0.338783 O\n0.889499 0.777150 0.138270 O\n0.311506 0.621787 0.060882 O\n0.480421 0.635586 0.721630 O\n0.688118 0.684029 0.939060 O\n",
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{
"id": "mp-735020",
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"structure_string": "Sb4 N8 F20\n1.0\n15.436114 0.000000 0.000000\n0.000000 6.583763 0.000000\n0.000000 0.102468 7.010422\nSb N F\n4 8 20\ndirect\n0.126371 0.266669 0.750868 Sb\n0.626371 0.733331 0.749132 Sb\n0.873629 0.733331 0.249132 Sb\n0.373629 0.266669 0.250868 Sb\n0.187640 0.770908 0.245649 N\n0.687640 0.229092 0.254351 N\n0.812360 0.229092 0.754351 N\n0.312360 0.770908 0.745649 N\n0.993746 0.763996 0.738621 N\n0.493746 0.236004 0.761379 N\n0.006254 0.236004 0.261379 N\n0.506254 0.763996 0.238621 N\n0.005932 0.274093 0.715248 F\n0.505932 0.725907 0.784752 F\n0.994068 0.725907 0.284752 F\n0.494068 0.274093 0.215248 F\n0.163441 0.491537 0.600950 F\n0.663441 0.508463 0.899050 F\n0.836559 0.508463 0.399050 F\n0.336559 0.491537 0.100950 F\n0.140664 0.429710 0.968803 F\n0.640664 0.570290 0.531197 F\n0.859336 0.570290 0.031197 F\n0.359336 0.429710 0.468803 F\n0.164106 0.102132 0.547148 F\n0.664106 0.897868 0.952852 F\n0.835894 0.897868 0.452852 F\n0.335894 0.102132 0.047148 F\n0.138759 0.036549 0.913275 F\n0.638759 0.963451 0.586725 F\n0.861241 0.963451 0.086725 F\n0.361241 0.036549 0.413275 F\n",
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{
"id": "mp-1199518",
"created_at": "2022-09-04T14:46:36.218372Z",
"structure_string": "Sc8 Ge16 Mo12\n1.0\n6.734337 0.000000 0.000000\n0.000000 6.931930 0.000000\n0.000000 0.000000 12.908212\nSc Ge Mo\n8 16 12\ndirect\n0.489742 0.673577 0.592267 Sc\n0.989742 0.826423 0.907733 Sc\n0.510258 0.326423 0.092267 Sc\n0.010258 0.173577 0.407733 Sc\n0.510258 0.326423 0.407733 Sc\n0.010258 0.173577 0.092267 Sc\n0.489742 0.673577 0.907733 Sc\n0.989742 0.826423 0.592267 Sc\n0.678145 0.960451 0.455360 Ge\n0.178145 0.539549 0.044640 Ge\n0.321855 0.039549 0.955360 Ge\n0.821855 0.460451 0.544640 Ge\n0.321855 0.039549 0.544640 Ge\n0.821855 0.460451 0.955360 Ge\n0.678145 0.960451 0.044640 Ge\n0.178145 0.539549 0.455360 Ge\n0.464467 0.377752 0.750000 Ge\n0.964467 0.122248 0.750000 Ge\n0.535533 0.622248 0.250000 Ge\n0.035533 0.877752 0.250000 Ge\n0.689489 0.852149 0.750000 Ge\n0.189489 0.647851 0.750000 Ge\n0.310511 0.147851 0.250000 Ge\n0.810511 0.352149 0.250000 Ge\n0.663587 0.161448 0.625460 Mo\n0.163587 0.338552 0.874540 Mo\n0.336413 0.838552 0.125460 Mo\n0.836413 0.661448 0.374540 Mo\n0.336413 0.838552 0.374540 Mo\n0.836413 0.661448 0.125460 Mo\n0.663587 0.161448 0.874540 Mo\n0.163587 0.338552 0.625460 Mo\n0.831375 0.500038 0.750000 Mo\n0.331375 0.999962 0.750000 Mo\n0.168625 0.499962 0.250000 Mo\n0.668625 0.000038 0.250000 Mo\n",
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{
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"structure_string": "Sc6 Ga6 O18\n1.0\n2.895074 -5.014415 0.000000\n2.895074 5.014415 0.000000\n0.000000 0.000000 11.570844\nSc Ga O\n6 6 18\ndirect\n0.333333 0.666667 0.236765 Sc\n0.000000 0.000000 0.275687 Sc\n0.000000 0.000000 0.775687 Sc\n0.333333 0.666667 0.736765 Sc\n0.666667 0.333333 0.736765 Sc\n0.666667 0.333333 0.236765 Sc\n0.000000 0.665890 0.502946 Ga\n0.000000 0.334110 0.002946 Ga\n0.334110 0.334110 0.502946 Ga\n0.665890 0.665890 0.002946 Ga\n0.334110 0.000000 0.002946 Ga\n0.665890 0.000000 0.502946 Ga\n0.000000 0.696204 0.670894 O\n0.000000 0.635813 0.337909 O\n0.000000 0.364187 0.837909 O\n0.000000 0.303796 0.170894 O\n0.333333 0.666667 0.028004 O\n0.000000 0.000000 0.474340 O\n0.000000 0.000000 0.974340 O\n0.333333 0.666667 0.528004 O\n0.303796 0.303796 0.670894 O\n0.364187 0.364187 0.337909 O\n0.303796 0.000000 0.170894 O\n0.635813 0.635813 0.837909 O\n0.696204 0.696204 0.170894 O\n0.364187 0.000000 0.837909 O\n0.666667 0.333333 0.528004 O\n0.666667 0.333333 0.028004 O\n0.635813 0.000000 0.337909 O\n0.696204 0.000000 0.670894 O\n",
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{
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{
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"structure_string": "Lu12 Mn5 C15\n1.0\n0.000000 0.000000 -4.900681\n-5.141794 -8.905849 0.000000\n-5.141794 8.905849 0.000000\nLu Mn C\n12 5 15\ndirect\n0.500000 0.206692 0.206692 Lu\n0.500000 0.000000 0.793308 Lu\n0.500000 0.793308 0.000000 Lu\n0.000000 0.730838 0.185483 Lu\n0.000000 0.454646 0.269162 Lu\n0.000000 0.545354 0.814517 Lu\n0.000000 0.814517 0.545354 Lu\n0.000000 0.185483 0.730838 Lu\n0.000000 0.269162 0.454646 Lu\n0.500000 0.568729 0.568729 Lu\n0.500000 0.000000 0.431271 Lu\n0.500000 0.431271 0.000000 Lu\n0.000000 0.846852 0.846852 Mn\n0.000000 0.000000 0.153148 Mn\n0.000000 0.153148 0.000000 Mn\n0.500000 0.666667 0.333333 Mn\n0.500000 0.333333 0.666667 Mn\n0.000000 0.673310 0.673310 C\n0.000000 0.000000 0.326690 C\n0.000000 0.326690 0.000000 C\n0.000000 0.205533 0.205533 C\n0.000000 0.000000 0.794467 C\n0.000000 0.794467 0.000000 C\n0.000000 0.541492 0.541492 C\n0.000000 0.000000 0.458508 C\n0.000000 0.458508 0.000000 C\n0.500000 0.718341 0.191309 C\n0.500000 0.472968 0.281659 C\n0.500000 0.527032 0.808691 C\n0.500000 0.808691 0.527032 C\n0.500000 0.191309 0.718341 C\n0.500000 0.281659 0.472968 C\n",
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"structure_string": "Y2 Ga4 Pd2\n1.0\n2.221554 -5.103492 0.000000\n2.221554 5.103492 0.000000\n0.000000 0.000000 6.619296\nY Ga Pd\n2 4 2\ndirect\n0.587856 0.412144 0.250000 Y\n0.412144 0.587856 0.750000 Y\n0.871751 0.128249 0.446518 Ga\n0.128249 0.871751 0.553482 Ga\n0.871751 0.128249 0.053482 Ga\n0.128249 0.871751 0.946518 Ga\n0.299609 0.700391 0.250000 Pd\n0.700391 0.299609 0.750000 Pd\n",
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Pd-Y",
"density": 7.4073337845636615,
"density_atomic": 0.0532995910168211,
"volume": 150.0949603436026,
"volume_molar": 11.29866223194741,
"formula_full": "Y2 Ga4 Pd2",
"formula_reduced": "YGa2Pd",
"formula_anonymous": "ABC2",
"energy": -41.86929908,
"energy_per_atom": -5.233662385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.86929908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.999000Z",
"spacegroup": 63
},
{
"id": "mp-1224399",
"created_at": "2022-09-04T14:46:28.611788Z",
"structure_string": "Hf4 C3 N1\n1.0\n10.712354 -1.636618 0.000000\n10.712354 1.636618 0.000000\n10.462314 0.000000 2.823656\nHf C N\n4 3 1\ndirect\n0.874452 0.874452 0.874452 Hf\n0.125548 0.125548 0.125548 Hf\n0.376312 0.376312 0.376312 Hf\n0.623688 0.623688 0.623688 Hf\n0.251642 0.251642 0.251642 C\n0.500000 0.500000 0.500000 C\n0.748358 0.748358 0.748358 C\n0.000000 0.000000 0.000000 N\n",
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"nelements": 3,
"elements": [
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"C",
"N"
],
"chemical_system": "C-Hf-N",
"density": 12.81349938910612,
"density_atomic": 0.08080085673018075,
"volume": 99.00885118971564,
"volume_molar": 7.4530654793795135,
"formula_full": "Hf4 C3 N1",
"formula_reduced": "Hf4C3N",
"formula_anonymous": "AB3C4",
"energy": -85.7368459,
"energy_per_atom": -10.7171057375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.3758459,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.458000Z",
"spacegroup": 166
},
{
"id": "mp-1093968",
"created_at": "2022-09-04T14:46:54.393238Z",
"structure_string": "Y2 Zn1 Pt1\n1.0\n-5.620047 5.934433 8.382052\n5.620047 -5.934433 8.382052\n5.620047 5.934433 -8.382052\nY Zn Pt\n2 1 1\ndirect\n0.000000 0.276356 0.276356 Y\n0.000000 0.723644 0.723644 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Pt"
],
"chemical_system": "Pt-Y-Zn",
"density": 0.6508721731999433,
"density_atomic": 0.0035770949708106735,
"volume": 1118.225832034167,
"volume_molar": 168.35283404944678,
"formula_full": "Y2 Zn1 Pt1",
"formula_reduced": "Y2ZnPt",
"formula_anonymous": "ABC2",
"energy": -13.37999252,
"energy_per_atom": -3.34499813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.37999252,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.1114291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.201000Z",
"spacegroup": 71
}
]
}