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{
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{
"id": "mp-1220499",
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{
"id": "mp-1041416",
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"structure_string": "Mg4 Fe8 Cu8 O32\n1.0\n6.413468 0.000000 -0.173622\n0.000000 8.288866 0.000000\n-0.220091 0.000000 11.980645\nMg Fe Cu O\n4 8 8 32\ndirect\n0.115004 0.157783 0.047144 Mg\n0.884996 0.842217 0.952856 Mg\n0.884996 0.657783 0.452856 Mg\n0.115004 0.342217 0.547144 Mg\n0.096899 0.459678 0.837733 Fe\n0.096899 0.040322 0.337733 Fe\n0.612067 0.093198 0.132193 Fe\n0.903101 0.959678 0.662267 Fe\n0.387933 0.906802 0.867807 Fe\n0.387933 0.593198 0.367807 Fe\n0.612067 0.406803 0.632193 Fe\n0.903101 0.540322 0.162267 Fe\n0.754456 0.191048 0.880473 Cu\n0.375753 0.058737 0.629686 Cu\n0.624247 0.941263 0.370314 Cu\n0.245544 0.808952 0.119527 Cu\n0.754456 0.308952 0.380473 Cu\n0.375753 0.441263 0.129686 Cu\n0.245544 0.691048 0.619527 Cu\n0.624247 0.558737 0.870314 Cu\n0.027146 0.239030 0.396181 O\n0.648121 0.013821 0.601133 O\n0.190687 0.575870 0.481467 O\n0.809313 0.075870 0.018533 O\n0.027146 0.260970 0.896181 O\n0.972854 0.760970 0.603819 O\n0.096171 0.111955 0.618165 O\n0.507274 0.885408 0.143652 O\n0.507274 0.614592 0.643652 O\n0.310121 0.872591 0.711794 O\n0.689879 0.372591 0.788206 O\n0.492726 0.114592 0.856348 O\n0.903829 0.888045 0.381835 O\n0.870121 0.521431 0.307318 O\n0.411664 0.263836 0.577550 O\n0.411664 0.236164 0.077550 O\n0.129879 0.021431 0.192682 O\n0.492726 0.385408 0.356348 O\n0.129879 0.478569 0.692682 O\n0.809313 0.424130 0.518533 O\n0.648121 0.486179 0.101133 O\n0.689879 0.127409 0.288206 O\n0.972854 0.739030 0.103819 O\n0.096171 0.388045 0.118165 O\n0.190687 0.924130 0.981467 O\n0.588336 0.763836 0.922450 O\n0.351879 0.986179 0.398867 O\n0.351879 0.513821 0.898867 O\n0.903829 0.611955 0.881835 O\n0.588336 0.736164 0.422450 O\n0.310121 0.627409 0.211794 O\n0.870121 0.978569 0.807318 O\n",
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"volume": 636.5788636244096,
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"formula_full": "Mg4 Fe8 Cu8 O32",
"formula_reduced": "MgFe2(CuO4)2",
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"spacegroup": 14
},
{
"id": "mp-1407835",
"created_at": "2022-09-04T14:47:27.149506Z",
"structure_string": "Ti1 Zn1 F4\n1.0\n3.640524 0.000000 0.000000\n0.000000 3.640524 0.000000\n0.000000 0.000000 5.182898\nTi Zn F\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.250434 F\n0.500000 0.000000 0.749566 F\n0.000000 0.500000 0.749566 F\n0.000000 0.500000 0.250434 F\n",
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"spacegroup": 123
},
{
"id": "mp-1111957",
"created_at": "2022-09-04T14:47:27.157212Z",
"structure_string": "K2 Ti1 Au1 F6\n1.0\n0.000000 4.671042 4.671042\n4.671042 0.000000 4.671042\n4.671042 4.671042 0.000000\nK Ti Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Au\n0.797330 0.202670 0.202670 F\n0.202670 0.202670 0.797330 F\n0.202670 0.797330 0.797330 F\n0.202670 0.797330 0.202670 F\n0.797330 0.202670 0.797330 F\n0.797330 0.797330 0.202670 F\n",
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"density_atomic": 0.04906012918473762,
"volume": 203.83150566817002,
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"formula_full": "K2 Ti1 Au1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -52.99246465,
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"updated_at": "2021-11-28T01:38:06.967000Z",
"spacegroup": 225
},
{
"id": "mp-1225750",
"created_at": "2022-09-04T14:47:27.162679Z",
"structure_string": "Er2 Si3\n1.0\n3.878342 0.000000 0.000000\n0.000000 3.958388 0.000000\n0.000000 0.000000 6.733170\nEr Si\n2 3\ndirect\n0.000000 0.500000 0.002784 Er\n0.500000 0.500000 0.495728 Er\n0.500000 0.000000 0.809940 Si\n0.500000 0.000000 0.155488 Si\n0.000000 0.000000 0.364060 Si\n",
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"formula_full": "Er2 Si3",
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"energy": -28.20806826,
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"spacegroup": 25
},
{
"id": "mp-660318",
"created_at": "2022-09-04T14:47:27.165464Z",
"structure_string": "Cd4 Si2 O8\n1.0\n0.000000 5.010530 6.002895\n3.052642 0.000000 6.002895\n3.052642 5.010530 0.000000\nCd Si O\n4 2 8\ndirect\n0.561890 0.190146 0.568070 Cd\n0.190322 0.564945 0.193674 Cd\n0.446602 0.810804 0.431702 Cd\n0.805909 0.448623 0.808673 Cd\n0.879276 0.877789 0.875592 Si\n0.125547 0.120352 0.132908 Si\n0.682859 0.208164 0.861968 O\n0.747948 0.859798 0.200760 O\n0.856198 0.741869 0.695663 O\n0.199182 0.690942 0.753544 O\n0.302519 0.803337 0.147971 O\n0.248940 0.154417 0.787628 O\n0.795289 0.314498 0.251475 O\n0.149660 0.243259 0.303935 O\n",
"nsites": 14,
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"density": 5.731364600716783,
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"volume": 183.6328119446343,
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"formula_full": "Cd4 Si2 O8",
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{
"id": "mp-1214080",
"created_at": "2022-09-04T14:47:27.169945Z",
"structure_string": "Ca12 Sb4 I12\n1.0\n-6.423454 6.423454 6.423454\n6.423454 -6.423454 6.423454\n6.423454 6.423454 -6.423454\nCa Sb I\n12 4 12\ndirect\n0.482004 0.491002 0.241002 Ca\n0.750000 0.241002 0.258998 Ca\n0.750000 0.008998 0.491002 Ca\n0.241002 0.482004 0.491002 Ca\n0.258998 0.750000 0.241002 Ca\n0.017996 0.258998 0.008998 Ca\n0.008998 0.017996 0.258998 Ca\n0.491002 0.750000 0.008998 Ca\n0.491002 0.241002 0.482004 Ca\n0.008998 0.491002 0.750000 Ca\n0.258998 0.008998 0.017996 Ca\n0.241002 0.258998 0.750000 Ca\n0.250000 0.250000 0.250000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.250000 0.500000 Sb\n0.250000 0.500000 0.000000 Sb\n0.250000 0.751824 0.748176 I\n0.503649 0.501824 0.751824 I\n0.996351 0.748176 0.998176 I\n0.748176 0.250000 0.751824 I\n0.998176 0.996351 0.748176 I\n0.250000 0.998176 0.501824 I\n0.751824 0.503649 0.501824 I\n0.501824 0.250000 0.998176 I\n0.751824 0.748176 0.250000 I\n0.748176 0.998176 0.996351 I\n0.998176 0.501824 0.250000 I\n0.501824 0.751824 0.503649 I\n",
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"formula_full": "Ca12 Sb4 I12",
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{
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"structure_string": "Si4 Os4\n1.0\n4.794101 0.000000 0.000000\n0.000000 4.794101 0.000000\n0.000000 0.000000 4.794101\nSi Os\n4 4\ndirect\n0.164550 0.335450 0.664550 Si\n0.335450 0.664550 0.164550 Si\n0.664550 0.164550 0.335450 Si\n0.835450 0.835450 0.835450 Si\n0.877178 0.622822 0.377178 Os\n0.622822 0.377178 0.877178 Os\n0.377178 0.877178 0.622822 Os\n0.122822 0.122822 0.122822 Os\n",
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"formula_full": "Si4 Os4",
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"updated_at": "2021-11-28T01:38:13.503000Z",
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{
"id": "mp-13449",
"created_at": "2022-09-04T14:47:27.180161Z",
"structure_string": "Yb1 Ga2\n1.0\n2.214350 -3.835366 0.000000\n2.214350 3.835366 0.000000\n0.000000 0.000000 3.743006\nYb Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n",
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"formula_full": "Yb1 Ga2",
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{
"id": "mp-1179476",
"created_at": "2022-09-04T14:47:40.189957Z",
"structure_string": "Sn2 N2 F6\n1.0\n3.574537 0.278333 5.769078\n-1.732591 2.124768 2.405184\n-3.220720 -5.446676 0.972809\nSn N F\n2 2 6\ndirect\n0.763762 0.889483 0.946793 Sn\n0.236238 0.110517 0.053207 Sn\n0.116039 0.634276 0.889310 N\n0.883961 0.365724 0.110690 N\n0.267818 0.855407 0.311563 F\n0.531333 0.188378 0.166158 F\n0.847773 0.460919 0.327370 F\n0.732182 0.144593 0.688437 F\n0.468667 0.811622 0.833842 F\n0.152227 0.539081 0.672630 F\n",
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{
"id": "mp-778364",
"created_at": "2022-09-04T14:47:27.180745Z",
"structure_string": "Na12 Ti4 O14\n1.0\n5.406049 0.000000 0.000000\n0.000000 8.921733 0.000000\n0.000000 4.753879 9.214975\nNa Ti O\n12 4 14\ndirect\n0.224864 0.334008 0.880096 Na\n0.778883 0.571572 0.865398 Na\n0.803355 0.066602 0.845516 Na\n0.778883 0.428428 0.634602 Na\n0.224864 0.665992 0.619904 Na\n0.803355 0.933398 0.654484 Na\n0.196645 0.066602 0.345516 Na\n0.775136 0.334008 0.380096 Na\n0.221117 0.571572 0.365398 Na\n0.196645 0.933398 0.154484 Na\n0.221117 0.428428 0.134602 Na\n0.775136 0.665992 0.119904 Na\n0.305596 0.788196 0.895543 Ti\n0.305596 0.211804 0.604457 Ti\n0.694404 0.788196 0.395543 Ti\n0.694404 0.211804 0.104457 Ti\n0.789603 0.272856 0.917353 O\n0.225550 0.613121 0.859556 O\n0.638232 0.808490 0.888051 O\n0.225550 0.386879 0.640444 O\n0.170521 0.000000 0.750000 O\n0.789603 0.727144 0.582647 O\n0.638232 0.191510 0.611949 O\n0.361768 0.808490 0.388051 O\n0.210397 0.272856 0.417353 O\n0.829479 0.000000 0.250000 O\n0.774450 0.613121 0.359556 O\n0.361768 0.191510 0.111949 O\n0.774450 0.386879 0.140444 O\n0.210397 0.727144 0.082647 O\n",
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"volume": 444.4504611221361,
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"formula_full": "Na12 Ti4 O14",
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"energy_per_atom": -6.447233458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.79900374,
"band_gap": 3.5731,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.220000Z",
"spacegroup": 13
},
{
"id": "mp-1209169",
"created_at": "2022-09-04T14:47:27.184510Z",
"structure_string": "Rb4 V4 Se4 O20\n1.0\n7.848002 0.000000 0.000000\n0.000000 7.939131 0.000000\n0.000000 0.497933 9.584886\nRb V Se O\n4 4 4 20\ndirect\n0.988228 0.906850 0.135002 Rb\n0.488228 0.093150 0.864998 Rb\n0.761969 0.624282 0.613867 Rb\n0.261969 0.375718 0.386133 Rb\n0.820752 0.429083 0.237628 V\n0.320752 0.570917 0.762372 V\n0.450372 0.919840 0.267212 V\n0.950372 0.080160 0.732788 V\n0.531573 0.619044 0.069019 Se\n0.031573 0.380956 0.930981 Se\n0.249809 0.882101 0.553402 Se\n0.749809 0.117899 0.446598 Se\n0.855167 0.931134 0.831797 O\n0.355167 0.068866 0.168203 O\n0.625180 0.413310 0.310354 O\n0.125180 0.586690 0.689646 O\n0.688214 0.968360 0.332057 O\n0.188214 0.031640 0.667943 O\n0.320625 0.751988 0.290338 O\n0.820625 0.248012 0.709662 O\n0.889094 0.990506 0.546256 O\n0.389094 0.009494 0.453744 O\n0.923715 0.581244 0.313478 O\n0.423715 0.418756 0.686522 O\n0.902937 0.221832 0.340304 O\n0.402937 0.778168 0.659696 O\n0.735380 0.529092 0.058354 O\n0.235380 0.470908 0.941646 O\n0.590984 0.817985 0.121522 O\n0.090984 0.182015 0.878478 O\n0.996801 0.329714 0.104597 O\n0.496801 0.670286 0.895403 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"V",
"Se",
"O"
],
"chemical_system": "O-Rb-Se-V",
"density": 3.285118246908419,
"density_atomic": 0.05358348465065559,
"volume": 597.198935616601,
"volume_molar": 11.238800162516716,
"formula_full": "Rb4 V4 Se4 O20",
"formula_reduced": "RbVSeO5",
"formula_anonymous": "ABCD5",
"energy": -216.48641849,
"energy_per_atom": -6.7652005778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.94641849,
"band_gap": 3.1068,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.709000Z",
"spacegroup": 4
}
]
}