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{
"id": "mp-15649",
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"structure_string": "As8 Ir4\n1.0\n6.151882 0.000000 0.000000\n0.000000 6.143482 0.000000\n0.000000 2.444382 5.750731\nAs Ir\n8 4\ndirect\n0.126899 0.845995 0.874871 As\n0.626899 0.154005 0.625129 As\n0.873101 0.154005 0.125129 As\n0.373101 0.845995 0.374871 As\n0.629653 0.661521 0.184531 As\n0.129653 0.338479 0.315469 As\n0.370347 0.338479 0.815469 As\n0.870347 0.661521 0.684531 As\n0.500041 0.727608 0.792125 Ir\n0.000041 0.272392 0.707875 Ir\n0.499959 0.272392 0.207875 Ir\n0.999959 0.727608 0.292125 Ir\n",
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{
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"structure_string": "Ba1 Sr1 Mn1 W1 O6\n1.0\n0.000000 -4.129710 -4.129710\n4.129710 -0.000000 -4.129710\n4.129710 -4.129710 -0.000000\nBa Sr Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.736587 0.263413 0.263413 O\n0.263413 0.736587 0.736587 O\n0.736587 0.263413 0.736587 O\n0.263413 0.736587 0.263413 O\n0.736587 0.736587 0.263413 O\n0.263413 0.263413 0.736587 O\n",
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{
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},
{
"id": "mp-1028309",
"created_at": "2022-09-04T14:48:24.900120Z",
"structure_string": "Sr1 Mg14 V1\n1.0\n6.540842 0.024749 0.000000\n-3.248988 5.627411 0.000000\n0.000000 0.000000 10.431569\nSr Mg V\n1 14 1\ndirect\n0.164353 0.832176 0.125000 Sr\n0.165309 0.332654 0.625000 Mg\n0.167960 0.833980 0.625000 Mg\n0.660217 0.336228 0.125000 Mg\n0.666127 0.330694 0.625000 Mg\n0.660217 0.823988 0.125000 Mg\n0.666127 0.835433 0.625000 Mg\n0.336208 0.178990 0.381483 Mg\n0.336208 0.178990 0.868517 Mg\n0.336208 0.657218 0.381483 Mg\n0.336208 0.657218 0.868517 Mg\n0.840898 0.170449 0.365052 Mg\n0.840898 0.170449 0.884948 Mg\n0.825408 0.662704 0.387741 Mg\n0.825408 0.662704 0.862259 Mg\n0.172248 0.336123 0.125000 V\n",
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{
"id": "mp-1214313",
"created_at": "2022-09-04T14:48:24.903973Z",
"structure_string": "Be12 Tl8 Zn8 F48\n1.0\n10.224723 0.000000 0.000000\n0.000000 10.224723 0.000000\n0.000000 0.000000 10.224723\nBe Tl Zn F\n12 8 8 48\ndirect\n0.019611 0.215282 0.375856 Be\n0.480389 0.784718 0.875856 Be\n0.980389 0.715282 0.124144 Be\n0.375856 0.019611 0.215282 Be\n0.519611 0.284718 0.624144 Be\n0.875856 0.480389 0.784718 Be\n0.124144 0.980389 0.715282 Be\n0.624144 0.519611 0.284718 Be\n0.215282 0.375856 0.019611 Be\n0.715282 0.124144 0.980389 Be\n0.284718 0.624144 0.519611 Be\n0.784718 0.875856 0.480389 Be\n0.048940 0.048940 0.048940 Tl\n0.451060 0.951060 0.548940 Tl\n0.951060 0.548940 0.451060 Tl\n0.548940 0.451060 0.951060 Tl\n0.816708 0.816708 0.816708 Tl\n0.683292 0.183292 0.316708 Tl\n0.183292 0.316708 0.683292 Tl\n0.316708 0.683292 0.183292 Tl\n0.334717 0.334717 0.334717 Zn\n0.165283 0.665283 0.834717 Zn\n0.665283 0.834717 0.165283 Zn\n0.834717 0.165283 0.665283 Zn\n0.598017 0.598017 0.598017 Zn\n0.901983 0.401983 0.098017 Zn\n0.401983 0.098017 0.901983 Zn\n0.098017 0.901983 0.401983 Zn\n0.012593 0.069067 0.329790 F\n0.487407 0.930933 0.829790 F\n0.987407 0.569067 0.170210 F\n0.329790 0.012593 0.069067 F\n0.512593 0.430933 0.670210 F\n0.829790 0.487407 0.930933 F\n0.170210 0.987407 0.569067 F\n0.670210 0.512593 0.430933 F\n0.069067 0.329790 0.012593 F\n0.569067 0.170210 0.987407 F\n0.430933 0.670210 0.512593 F\n0.930933 0.829790 0.487407 F\n0.266817 0.495912 0.437795 F\n0.233183 0.504088 0.937795 F\n0.733183 0.995912 0.062205 F\n0.437795 0.266817 0.495912 F\n0.766817 0.004088 0.562205 F\n0.937795 0.233183 0.504088 F\n0.062205 0.733183 0.995912 F\n0.562205 0.766817 0.004088 F\n0.495912 0.437795 0.266817 F\n0.995912 0.062205 0.733183 F\n0.004088 0.562205 0.766817 F\n0.504088 0.937795 0.233183 F\n0.045111 0.806043 0.230054 F\n0.454889 0.193957 0.730054 F\n0.954889 0.306043 0.269946 F\n0.230054 0.045111 0.806043 F\n0.545111 0.693957 0.769946 F\n0.730054 0.454889 0.193957 F\n0.269946 0.954889 0.306043 F\n0.769946 0.545111 0.693957 F\n0.806043 0.230054 0.045111 F\n0.306043 0.269946 0.954889 F\n0.693957 0.769946 0.545111 F\n0.193957 0.730054 0.454889 F\n0.163398 0.256178 0.401608 F\n0.336602 0.743822 0.901608 F\n0.836602 0.756178 0.098392 F\n0.401608 0.163398 0.256178 F\n0.663398 0.243822 0.598392 F\n0.901608 0.336602 0.743822 F\n0.098392 0.836602 0.756178 F\n0.598392 0.663398 0.243822 F\n0.256178 0.401608 0.163398 F\n0.756178 0.098392 0.836602 F\n0.243822 0.598392 0.663398 F\n0.743822 0.901608 0.336602 F\n",
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{
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"structure_string": "Y2 Mg12 Sb2\n1.0\n5.088616 0.000000 0.000000\n0.000000 6.764228 0.000000\n0.000000 0.000000 11.278270\nY Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.329528 Y\n0.000000 0.000000 0.829528 Y\n0.000000 0.242995 0.080562 Mg\n0.000000 0.757005 0.080562 Mg\n0.000000 0.500000 0.835372 Mg\n0.500000 0.263033 0.920403 Mg\n0.500000 0.736967 0.920403 Mg\n0.500000 0.500000 0.668063 Mg\n0.000000 0.742995 0.580562 Mg\n0.000000 0.257005 0.580562 Mg\n0.000000 0.000000 0.335372 Mg\n0.500000 0.763033 0.420403 Mg\n0.500000 0.236967 0.420403 Mg\n0.500000 0.000000 0.168063 Mg\n0.500000 0.500000 0.165107 Sb\n0.500000 0.000000 0.665107 Sb\n",
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{
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{
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{
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"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -26.757189160000003,
"band_gap": 0.0,
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"total_magnetization": 0.0045614,
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"updated_at": "2021-11-28T01:39:30.335000Z",
"spacegroup": 5
},
{
"id": "mp-1222765",
"created_at": "2022-09-04T14:48:24.927745Z",
"structure_string": "La1 Zn3 Ni2\n1.0\n2.628756 -4.553139 0.000000\n2.628756 4.553139 0.000000\n0.000000 0.000000 4.113232\nLa Zn Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Zn",
"Ni"
],
"chemical_system": "La-Ni-Zn",
"density": 7.631533026427632,
"density_atomic": 0.060936409778462895,
"volume": 98.46330005022078,
"volume_molar": 9.882664209942412,
"formula_full": "La1 Zn3 Ni2",
"formula_reduced": "LaZn3Ni2",
"formula_anonymous": "AB2C3",
"energy": -22.48370289,
"energy_per_atom": -3.747283815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.48370289,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0132948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.112000Z",
"spacegroup": 191
},
{
"id": "mp-676072",
"created_at": "2022-09-04T14:48:24.928002Z",
"structure_string": "Ce4 Pb2 Se8\n1.0\n-4.549200 4.549200 4.525082\n4.549200 -4.549200 4.525082\n4.549200 4.549200 -4.525082\nCe Pb Se\n4 2 8\ndirect\n0.625000 0.006521 0.881521 Ce\n0.993479 0.875000 0.618479 Ce\n0.125000 0.743479 0.118479 Ce\n0.256521 0.375000 0.381521 Ce\n0.500000 0.500000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.363175 0.115992 0.095756 Se\n0.365992 0.113175 0.595756 Se\n0.886825 0.482580 0.252817 Se\n0.517420 0.770237 0.404244 Se\n0.732580 0.636825 0.752817 Se\n0.020237 0.267420 0.904244 Se\n0.884008 0.979763 0.247183 Se\n0.229763 0.634008 0.747183 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Pb",
"Se"
],
"chemical_system": "Ce-Pb-Se",
"density": 7.1217252692741715,
"density_atomic": 0.03737416768953406,
"volume": 374.59028161636996,
"volume_molar": 16.113110023013004,
"formula_full": "Ce4 Pb2 Se8",
"formula_reduced": "Ce2PbSe4",
"formula_anonymous": "AB2C4",
"energy": -83.06606206,
"energy_per_atom": -5.9332901471428565,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -79.29006206,
"band_gap": 1.2038000000000002,
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"is_magnetic": true,
"total_magnetization": 3.9999128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.009000Z",
"spacegroup": 122
}
]
}