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{
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"results": [
{
"id": "mp-867535",
"created_at": "2022-09-04T14:44:03.365234Z",
"structure_string": "Li4 V7 O9 F7\n1.0\n3.010547 5.219304 0.000000\n-3.010547 5.219304 0.000000\n0.000000 3.547499 10.019391\nLi V O F\n4 7 9 7\ndirect\n0.994115 0.994115 0.990364 Li\n0.384536 0.384536 0.881742 Li\n0.876925 0.876925 0.378186 Li\n0.490427 0.490427 0.491401 Li\n0.704029 0.704029 0.927120 V\n0.940784 0.415135 0.692335 V\n0.943384 0.439908 0.193108 V\n0.415135 0.940784 0.692335 V\n0.428589 0.428589 0.198938 V\n0.186663 0.186663 0.435890 V\n0.439908 0.943384 0.193108 V\n0.571618 0.571618 0.285097 O\n0.789498 0.789498 0.064502 O\n0.286038 0.286038 0.568223 O\n0.589702 0.589702 0.811482 O\n0.083436 0.083436 0.802291 O\n0.080741 0.533714 0.311128 O\n0.533714 0.080741 0.311128 O\n0.081088 0.081088 0.307606 O\n0.310218 0.310218 0.083509 O\n0.822871 0.320359 0.559135 F\n0.557974 0.053330 0.813069 F\n0.789281 0.789281 0.577551 F\n0.336973 0.801152 0.060523 F\n0.801152 0.336973 0.060523 F\n0.320359 0.822871 0.559135 F\n0.053330 0.557974 0.813069 F\n",
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"formula_full": "Li4 V7 O9 F7",
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"spacegroup": 8
},
{
"id": "mp-1106087",
"created_at": "2022-09-04T14:44:03.387982Z",
"structure_string": "Ce12 Ga8\n1.0\n8.393973 0.000000 0.000000\n0.000000 8.393973 0.000000\n0.000000 0.000000 7.190724\nCe Ga\n12 8\ndirect\n0.500000 0.000000 0.250000 Ce\n0.000000 0.500000 0.750000 Ce\n0.500000 0.000000 0.750000 Ce\n0.000000 0.500000 0.250000 Ce\n0.842977 0.157023 0.500000 Ce\n0.157023 0.842977 0.500000 Ce\n0.342977 0.342977 0.000000 Ce\n0.657023 0.657023 0.000000 Ce\n0.695867 0.695867 0.500000 Ce\n0.304133 0.304133 0.500000 Ce\n0.195867 0.804133 0.000000 Ce\n0.804133 0.195867 0.000000 Ce\n0.620028 0.379972 0.297982 Ga\n0.379972 0.620028 0.297982 Ga\n0.120028 0.120028 0.797982 Ga\n0.879972 0.879972 0.797982 Ga\n0.379972 0.620028 0.702018 Ga\n0.620028 0.379972 0.702018 Ga\n0.879972 0.879972 0.202018 Ga\n0.120028 0.120028 0.202018 Ga\n",
"nsites": 20,
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"elements": [
"Ce",
"Ga"
],
"chemical_system": "Ce-Ga",
"density": 7.338876385239806,
"density_atomic": 0.03947500922431037,
"volume": 506.6496599494944,
"volume_molar": 15.255577841109949,
"formula_full": "Ce12 Ga8",
"formula_reduced": "Ce3Ga2",
"formula_anonymous": "A2B3",
"energy": -102.75743638,
"energy_per_atom": -5.137871819,
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"updated_at": "2021-11-28T01:36:31.826000Z",
"spacegroup": 136
},
{
"id": "mp-771245",
"created_at": "2022-09-04T14:44:03.453734Z",
"structure_string": "Fe1 Co3 O8\n1.0\n4.970027 -2.842167 0.000000\n4.970027 2.842167 0.000000\n3.344701 0.000000 4.646725\nFe Co O\n1 3 8\ndirect\n0.878157 0.878157 0.878157 Fe\n0.009317 0.495910 0.495910 Co\n0.495910 0.495910 0.009317 Co\n0.495910 0.009317 0.495910 Co\n0.263400 0.263400 0.263400 O\n0.249007 0.702660 0.249007 O\n0.249007 0.249007 0.702660 O\n0.702660 0.249007 0.249007 O\n0.286052 0.752638 0.752638 O\n0.752638 0.752638 0.286052 O\n0.752638 0.286052 0.752638 O\n0.740304 0.740304 0.740304 O\n",
"nsites": 12,
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"elements": [
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"Co",
"O"
],
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"volume": 131.27599158906196,
"volume_molar": 6.588020831315893,
"formula_full": "Fe1 Co3 O8",
"formula_reduced": "FeCo3O8",
"formula_anonymous": "AB3C8",
"energy": -81.94083601999999,
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"updated_at": "2021-11-28T01:36:20.893000Z",
"spacegroup": 160
},
{
"id": "mp-675299",
"created_at": "2022-09-04T14:44:03.509367Z",
"structure_string": "Ca8 Si4 O16\n1.0\n2.740626 8.295257 0.000000\n-2.740626 8.295257 0.000000\n0.000000 5.724350 8.262791\nCa Si O\n8 4 16\ndirect\n0.306361 0.873587 0.342825 Ca\n0.873587 0.306361 0.842825 Ca\n0.500000 0.000000 0.500000 Ca\n0.257858 0.742142 0.750000 Ca\n0.126413 0.693639 0.157175 Ca\n0.000000 0.500000 0.000000 Ca\n0.742142 0.257858 0.250000 Ca\n0.693639 0.126413 0.657175 Ca\n0.602477 0.100767 0.074268 Si\n0.899233 0.397523 0.425732 Si\n0.100767 0.602477 0.574268 Si\n0.397523 0.899233 0.925732 Si\n0.881092 0.968950 0.937501 O\n0.031050 0.118908 0.562499 O\n0.079790 0.441842 0.353443 O\n0.558158 0.920210 0.146557 O\n0.907567 0.343405 0.284014 O\n0.656595 0.092433 0.215986 O\n0.368314 0.412309 0.986108 O\n0.587691 0.631686 0.513892 O\n0.412309 0.368314 0.486108 O\n0.631686 0.587691 0.013892 O\n0.343405 0.907567 0.784014 O\n0.092433 0.656595 0.715986 O\n0.441842 0.079790 0.853443 O\n0.920210 0.558158 0.646557 O\n0.968950 0.881092 0.437501 O\n0.118908 0.031050 0.062499 O\n",
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"elements": [
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"Si",
"O"
],
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"density": 3.0451202941219027,
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"volume": 375.69583690748533,
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"formula_full": "Ca8 Si4 O16",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy": -211.31335784,
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"updated_at": "2021-11-28T01:36:23.423000Z",
"spacegroup": 15
},
{
"id": "mp-17012",
"created_at": "2022-09-04T14:44:03.950594Z",
"structure_string": "Sr8 V4 N12\n1.0\n5.537001 2.877809 0.000000\n-5.537001 2.877809 0.000000\n0.000000 0.169654 12.360472\nSr V N\n8 4 12\ndirect\n0.555029 0.949937 0.854245 Sr\n0.949937 0.555029 0.354245 Sr\n0.444971 0.050063 0.145755 Sr\n0.050063 0.444971 0.645755 Sr\n0.645475 0.866602 0.422567 Sr\n0.133398 0.354525 0.077433 Sr\n0.354525 0.133398 0.577433 Sr\n0.866602 0.645475 0.922567 Sr\n0.741154 0.746584 0.663950 V\n0.258846 0.253416 0.336050 V\n0.253416 0.258846 0.836050 V\n0.746584 0.741154 0.163950 V\n0.673526 0.852555 0.046146 N\n0.147445 0.326474 0.453854 N\n0.326474 0.147445 0.953854 N\n0.852555 0.673526 0.546146 N\n0.979771 0.020229 0.250000 N\n0.020229 0.979771 0.750000 N\n0.447040 0.552960 0.250000 N\n0.120780 0.442346 0.867338 N\n0.442346 0.120780 0.367338 N\n0.879220 0.557654 0.132662 N\n0.557654 0.879220 0.632662 N\n0.552960 0.447040 0.750000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"V",
"N"
],
"chemical_system": "N-Sr-V",
"density": 4.522398557797356,
"density_atomic": 0.06092697589564345,
"volume": 393.9141841063559,
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"formula_full": "Sr8 V4 N12",
"formula_reduced": "Sr2VN3",
"formula_anonymous": "AB2C3",
"energy": -181.17890865,
"energy_per_atom": -7.5491211937500005,
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"band_gap": 1.5183999999999995,
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"updated_at": "2021-11-28T01:36:21.376000Z",
"spacegroup": 15
},
{
"id": "mp-1233973",
"created_at": "2022-09-04T14:44:03.975367Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.613903 -0.014310 0.030808\n4.287260 -7.580382 -0.007971\n4.253208 -2.565726 -7.104555\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.877673 0.376035 0.377023 Mg\n0.592284 0.135361 0.136448 V\n0.002827 0.998969 -0.002014 Cr\n0.473569 0.509579 0.507070 Cr\n0.033571 0.654765 0.658595 Fe\n0.428620 0.858261 0.855497 Fe\n0.232480 0.253361 0.252554 Fe\n0.246267 0.256044 0.549566 P\n0.237009 0.947626 0.255963 P\n0.246045 0.552784 0.944272 P\n0.725274 0.467636 0.055434 P\n0.731277 0.051211 0.755688 P\n0.725317 0.754384 0.468064 P\n0.063772 0.110196 0.315692 O\n0.071461 0.504780 0.108692 O\n0.070193 0.316445 0.499030 O\n0.230568 0.099603 0.742925 O\n0.417575 0.198627 0.382543 O\n0.266435 0.420491 0.557528 O\n0.217003 0.928792 0.098380 O\n0.260061 0.753407 0.419233 O\n0.551103 0.609619 0.997816 O\n0.263422 0.558579 0.752540 O\n0.765076 0.265230 0.072716 O\n0.557782 0.993096 0.847260 O\n0.411469 -0.000255 0.197331 O\n0.232347 0.746193 0.917957 O\n0.683992 0.463910 0.255457 O\n0.419408 0.383400 -0.002263 O\n0.686968 0.252406 0.604283 O\n0.776593 0.065423 0.904621 O\n0.681847 0.602390 0.462363 O\n0.554792 0.844798 0.606494 O\n0.766339 0.903096 0.264306 O\n0.905638 0.669163 0.518452 O\n0.903641 0.517992 0.909364 O\n0.909051 0.906291 0.674997 O\n",
"nsites": 37,
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"elements": [
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"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.2806642195095015,
"density_atomic": 0.07975054667478808,
"volume": 463.9466629724933,
"volume_molar": 7.551221917709823,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.89780658,
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"updated_at": "2021-11-28T01:36:24.314000Z",
"spacegroup": 1
},
{
"id": "mp-1213418",
"created_at": "2022-09-04T14:44:03.353244Z",
"structure_string": "Cs2 Ho2 Nb12 Br36\n1.0\n4.966340 -8.601953 0.000000\n4.966340 8.601953 0.000000\n0.000000 0.000000 18.544895\nCs Ho Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.850425 0.038824 0.565043 Nb\n0.149575 0.961176 0.434957 Nb\n0.961176 0.811601 0.565043 Nb\n0.850425 0.811601 0.934957 Nb\n0.038824 0.188399 0.434957 Nb\n0.149575 0.188399 0.065043 Nb\n0.188399 0.149575 0.565043 Nb\n0.961176 0.149575 0.934957 Nb\n0.811601 0.850425 0.434957 Nb\n0.038824 0.850425 0.065043 Nb\n0.188399 0.038824 0.934957 Nb\n0.811601 0.961176 0.065043 Nb\n0.636686 0.086226 0.661760 Br\n0.363314 0.913774 0.338240 Br\n0.913774 0.550460 0.661760 Br\n0.636686 0.550460 0.838240 Br\n0.086226 0.449540 0.338240 Br\n0.363314 0.449540 0.161760 Br\n0.449540 0.363314 0.661760 Br\n0.913774 0.363314 0.838240 Br\n0.550460 0.636686 0.338240 Br\n0.086226 0.636686 0.161760 Br\n0.449540 0.086226 0.838240 Br\n0.550460 0.913774 0.161760 Br\n0.046684 0.232314 0.659471 Br\n0.953316 0.767686 0.340529 Br\n0.767686 0.814370 0.659471 Br\n0.046684 0.814370 0.840529 Br\n0.232314 0.185630 0.340529 Br\n0.953316 0.185630 0.159471 Br\n0.185630 0.953316 0.659471 Br\n0.767686 0.953316 0.840529 Br\n0.814370 0.046684 0.340529 Br\n0.232314 0.046684 0.159471 Br\n0.185630 0.232314 0.840529 Br\n0.814370 0.767686 0.159471 Br\n0.276641 0.416017 0.501111 Br\n0.723359 0.583983 0.498889 Br\n0.583983 0.860625 0.501111 Br\n0.276641 0.860625 0.998889 Br\n0.416017 0.139375 0.498889 Br\n0.723359 0.139375 0.001111 Br\n0.139375 0.723359 0.501111 Br\n0.583983 0.723359 0.998889 Br\n0.860625 0.276641 0.498889 Br\n0.416017 0.276641 0.001111 Br\n0.139375 0.416017 0.998889 Br\n0.860625 0.583983 0.001111 Br\n",
"nsites": 52,
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"elements": [
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"Ho",
"Nb",
"Br"
],
"chemical_system": "Br-Cs-Ho-Nb",
"density": 4.807271713603186,
"density_atomic": 0.03281825275928406,
"volume": 1584.4841095414367,
"volume_molar": 18.349973730080368,
"formula_full": "Cs2 Ho2 Nb12 Br36",
"formula_reduced": "CsHo(NbBr3)6",
"formula_anonymous": "ABC6D18",
"energy": -269.85450694,
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"updated_at": "2021-11-28T01:36:37.115000Z",
"spacegroup": 163
},
{
"id": "mp-765984",
"created_at": "2022-09-04T14:44:03.454577Z",
"structure_string": "Li4 V4 Si12 O32\n1.0\n-3.107191 -0.927789 6.421328\n0.289041 12.794036 -0.253301\n-8.086542 -0.153809 -0.211759\nLi V Si O\n4 4 12 32\ndirect\n0.180366 0.465101 0.212434 Li\n0.180136 0.965327 0.712586 Li\n0.819637 0.534898 0.787570 Li\n0.819858 0.034673 0.287420 Li\n0.808285 0.348132 0.502093 V\n0.191720 0.651852 0.497840 V\n0.808197 0.848227 0.001947 V\n0.191811 0.151783 0.998049 V\n0.718823 0.397551 0.173373 Si\n0.718733 0.897539 0.673313 Si\n0.281176 0.602457 0.826623 Si\n0.281266 0.102460 0.326697 Si\n0.619639 0.615149 0.171593 Si\n0.619633 0.115161 0.671645 Si\n0.380374 0.384857 0.828402 Si\n0.380358 0.884835 0.328364 Si\n0.734531 0.179575 0.006929 Si\n0.734451 0.679587 0.506823 Si\n0.265465 0.820423 0.993077 Si\n0.265541 0.320413 0.493184 Si\n0.881560 0.416574 0.267318 O\n0.881467 0.916639 0.767288 O\n0.118446 0.583432 0.732676 O\n0.118536 0.083368 0.232718 O\n0.728144 0.653415 0.310690 O\n0.728080 0.153326 0.810813 O\n0.271857 0.346597 0.689312 O\n0.271907 0.846680 0.189193 O\n0.491997 0.363173 0.335895 O\n0.491833 0.863258 0.835772 O\n0.508011 0.636828 0.664104 O\n0.508161 0.136737 0.164238 O\n0.368491 0.587622 0.280452 O\n0.368481 0.087660 0.780410 O\n0.631527 0.412368 0.719523 O\n0.631516 0.912335 0.219599 O\n0.904728 0.122786 0.036704 O\n0.904629 0.622860 0.536749 O\n0.095272 0.877213 0.963297 O\n0.095364 0.377141 0.463254 O\n0.709579 0.505397 0.072335 O\n0.709639 0.005464 0.572227 O\n0.290443 0.494605 0.927660 O\n0.290354 0.994537 0.427782 O\n0.779094 0.308689 0.017777 O\n0.779013 0.808746 0.517684 O\n0.220900 0.691309 0.982240 O\n0.220996 0.191252 0.482320 O\n0.696275 0.701939 0.007339 O\n0.696254 0.201915 0.507388 O\n0.303719 0.298064 0.992664 O\n0.303729 0.798072 0.492612 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Si-V",
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"density_atomic": 0.07753741328395698,
"volume": 670.6439871751454,
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"formula_full": "Li4 V4 Si12 O32",
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"formula_anonymous": "ABC3D8",
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