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{
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{
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{
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{
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"structure_string": "Na12 Si12 B12 O48\n1.0\n7.791469 0.000000 0.000000\n0.000000 8.082833 0.000000\n0.000000 8.064132 14.125507\nNa Si B O\n12 12 12 48\ndirect\n0.510917 0.003138 0.250363 Na\n0.010917 0.996862 0.249637 Na\n0.970676 0.359177 0.412027 Na\n0.470676 0.640823 0.087973 Na\n0.033766 0.705617 0.067650 Na\n0.966234 0.294383 0.932350 Na\n0.989083 0.003138 0.750363 Na\n0.533766 0.294383 0.432350 Na\n0.466234 0.705617 0.567650 Na\n0.029324 0.640823 0.587973 Na\n0.489083 0.996862 0.749637 Na\n0.529324 0.359177 0.912027 Na\n0.289385 0.318711 0.261342 Si\n0.796273 0.338949 0.092565 Si\n0.789385 0.681289 0.238658 Si\n0.710615 0.681289 0.738658 Si\n0.202876 0.024937 0.580915 Si\n0.210615 0.318711 0.761342 Si\n0.703727 0.338949 0.592565 Si\n0.797124 0.975063 0.419085 Si\n0.297124 0.024937 0.080915 Si\n0.203727 0.661051 0.907435 Si\n0.702876 0.975063 0.919085 Si\n0.296273 0.661051 0.407435 Si\n0.827585 0.018469 0.581661 B\n0.329935 0.681564 0.739608 B\n0.327585 0.981531 0.918339 B\n0.173051 0.341666 0.090354 B\n0.672415 0.018469 0.081661 B\n0.170065 0.681564 0.239608 B\n0.172415 0.981531 0.418339 B\n0.670065 0.318436 0.260392 B\n0.326949 0.341666 0.590354 B\n0.673051 0.658334 0.409646 B\n0.829935 0.318436 0.760392 B\n0.826949 0.658334 0.909646 B\n0.171300 0.606248 0.343201 O\n0.776346 0.113006 0.122724 O\n0.243682 0.545101 0.213441 O\n0.751541 0.471530 0.479588 O\n0.989709 0.723859 0.203347 O\n0.828700 0.393752 0.656799 O\n0.505109 0.375568 0.611702 O\n0.748459 0.471530 0.979588 O\n0.005109 0.624432 0.888298 O\n0.332776 0.190037 0.853700 O\n0.995943 0.901040 0.433077 O\n0.004057 0.098960 0.566923 O\n0.010291 0.276141 0.796653 O\n0.994891 0.375568 0.111702 O\n0.247117 0.935276 0.512081 O\n0.276346 0.886994 0.377276 O\n0.495943 0.098960 0.066923 O\n0.672045 0.790353 0.448348 O\n0.723654 0.113006 0.622724 O\n0.747117 0.064724 0.987919 O\n0.494891 0.624432 0.388298 O\n0.728664 0.743119 0.820566 O\n0.172045 0.209647 0.051652 O\n0.671300 0.393752 0.156799 O\n0.743682 0.454899 0.286559 O\n0.504057 0.901040 0.933077 O\n0.256318 0.545101 0.713441 O\n0.733079 0.136968 0.807987 O\n0.233079 0.863032 0.692013 O\n0.271336 0.256881 0.179434 O\n0.489709 0.276141 0.296653 O\n0.510291 0.723859 0.703347 O\n0.223654 0.886994 0.877276 O\n0.832776 0.809963 0.646300 O\n0.228664 0.256881 0.679434 O\n0.827955 0.790353 0.948348 O\n0.252883 0.935276 0.012081 O\n0.248459 0.528470 0.520412 O\n0.667224 0.809963 0.146300 O\n0.771336 0.743119 0.320566 O\n0.752883 0.064724 0.487919 O\n0.756318 0.454899 0.786559 O\n0.328700 0.606248 0.843201 O\n0.251541 0.528470 0.020412 O\n0.167224 0.190037 0.353700 O\n0.266921 0.863032 0.192013 O\n0.766921 0.136968 0.307987 O\n0.327955 0.209647 0.551652 O\n",
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"structure_string": "Ba1 Ca1 Dy1 V1 O6\n1.0\n0.000000 -4.122051 -4.122051\n4.122051 0.000000 -4.122051\n4.122051 -4.122051 0.000000\nBa Ca Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.730974 0.269026 0.269026 O\n0.269026 0.730974 0.730974 O\n0.730974 0.269026 0.730974 O\n0.269026 0.730974 0.269026 O\n0.730974 0.730974 0.269026 O\n0.269026 0.269026 0.730974 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Dy",
"V",
"O"
],
"chemical_system": "Ba-Ca-Dy-O-V",
"density": 5.771223059064858,
"density_atomic": 0.0713887737318486,
"volume": 140.0780469708322,
"volume_molar": 8.435697162442432,
"formula_full": "Ba1 Ca1 Dy1 V1 O6",
"formula_reduced": "BaCaDyVO6",
"formula_anonymous": "ABCDE6",
"energy": -78.31878581000001,
"energy_per_atom": -7.831878581000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.49678581,
"band_gap": 1.6048,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.474000Z",
"spacegroup": 216
},
{
"id": "mp-29033",
"created_at": "2022-09-04T14:41:59.328983Z",
"structure_string": "P3 Br1 Cl14\n1.0\n-4.527196 4.527196 6.353659\n4.527196 -4.527196 6.353659\n4.527196 4.527196 -6.353659\nP Br Cl\n3 1 14\ndirect\n0.248944 0.748944 0.500000 P\n0.496404 0.496404 0.000000 P\n0.748944 0.248944 0.500000 P\n0.000543 0.000543 0.000000 Br\n0.326333 0.326333 0.000000 Cl\n0.512651 0.874024 0.709918 Cl\n0.874024 0.164105 0.361373 Cl\n0.802732 0.512651 0.638627 Cl\n0.164105 0.802732 0.290082 Cl\n0.195548 0.485279 0.361709 Cl\n0.485279 0.123570 0.289731 Cl\n0.833838 0.195548 0.710269 Cl\n0.123570 0.833838 0.638291 Cl\n0.383757 0.284713 0.675571 Cl\n0.284713 0.609143 0.900956 Cl\n0.708186 0.383757 0.099044 Cl\n0.609143 0.708186 0.324429 Cl\n0.666587 0.666587 0.000000 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Br",
"Cl"
],
"chemical_system": "Br-Cl-P",
"density": 2.1332478191249367,
"density_atomic": 0.03455652128952294,
"volume": 520.8857642003841,
"volume_molar": 17.426929954971566,
"formula_full": "P3 Br1 Cl14",
"formula_reduced": "P3BrCl14",
"formula_anonymous": "AB3C14",
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"energy_per_atom": -3.4979239783333336,
"energy_above_hull": null,
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"energy_uncorrected": -53.83263161,
"band_gap": 1.5683,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.946000Z",
"spacegroup": 79
},
{
"id": "mp-1233067",
"created_at": "2022-09-04T14:41:56.202478Z",
"structure_string": "Ca1 Si6 O12\n1.0\n4.692068 -0.183693 1.844877\n1.667953 6.602463 2.266922\n-0.011291 -0.116743 8.245070\nCa Si O\n1 6 12\ndirect\n0.712184 0.153469 0.600145 Ca\n0.348691 0.325549 0.309911 Si\n0.011168 0.211277 0.146526 Si\n0.658605 0.660885 0.668590 Si\n0.982827 0.806644 0.872616 Si\n0.083413 0.259401 0.766321 Si\n0.977832 0.756126 0.257187 Si\n0.801295 0.425272 0.683744 O\n0.926124 0.049111 0.829702 O\n0.239676 0.568813 0.297629 O\n0.089880 0.965881 0.187112 O\n0.190102 0.182332 0.486005 O\n0.929541 0.326258 0.966879 O\n0.312409 0.699117 0.774744 O\n0.785177 0.779097 0.760543 O\n0.700655 0.275962 0.303910 O\n0.293492 0.281608 0.142184 O\n0.887151 0.727947 0.092213 O\n0.719777 0.768464 0.452252 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.5685133687467396,
"density_atomic": 0.07336568080429633,
"volume": 258.9766739939712,
"volume_molar": 8.20838939130698,
"formula_full": "Ca1 Si6 O12",
"formula_reduced": "Ca(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -152.11225615,
"energy_per_atom": -8.005908218421053,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -143.86825615,
"band_gap": 2.7153,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.115000Z",
"spacegroup": 1
}
]
}