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{
"id": "mp-1031148",
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{
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"formula_full": "Li8 Fe12 F32",
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{
"id": "mp-1048592",
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"structure_string": "Y2 V6 Se4 Cl2 O16\n1.0\n6.686306 0.000000 0.000000\n0.000000 7.246229 0.000000\n0.000000 0.036355 9.744188\nY V Se Cl O\n2 6 4 2 16\ndirect\n0.750000 0.269054 0.250664 Y\n0.250000 0.730946 0.749336 Y\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.201030 0.750810 V\n0.750000 0.798970 0.249190 V\n0.000000 0.000000 0.500000 V\n0.250000 0.411077 0.064766 Se\n0.750000 0.588923 0.935234 Se\n0.250000 0.413131 0.436207 Se\n0.750000 0.586869 0.563793 Se\n0.750000 0.118845 0.742158 Cl\n0.250000 0.881155 0.257842 Cl\n0.750000 0.014558 0.116379 O\n0.750000 0.569413 0.113771 O\n0.250000 0.426174 0.615253 O\n0.454878 0.265213 0.091061 O\n0.545205 0.730033 0.589409 O\n0.954795 0.730033 0.589409 O\n0.250000 0.985442 0.883621 O\n0.045122 0.265213 0.091061 O\n0.045205 0.269967 0.410591 O\n0.954878 0.734787 0.908939 O\n0.750000 0.017605 0.381130 O\n0.250000 0.982395 0.618870 O\n0.545122 0.734787 0.908939 O\n0.454795 0.269967 0.410591 O\n0.250000 0.430587 0.886229 O\n0.750000 0.573826 0.384747 O\n",
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"formula_full": "Y2 V6 Se4 Cl2 O16",
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{
"id": "mp-1039905",
"created_at": "2022-09-04T14:46:14.591380Z",
"structure_string": "Sr1 Mg30 Si1 O32\n1.0\n8.645870 0.000000 0.000000\n0.000000 8.645870 0.000000\n0.000000 0.000000 8.609245\nSr Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257945 0.000000 0.245504 Mg\n0.257945 0.000000 0.754496 Mg\n0.742055 0.000000 0.245504 Mg\n0.742055 0.000000 0.754496 Mg\n0.250735 0.500000 0.249388 Mg\n0.250735 0.500000 0.750612 Mg\n0.749265 0.500000 0.249388 Mg\n0.749265 0.500000 0.750612 Mg\n0.000000 0.257945 0.245504 Mg\n0.000000 0.257945 0.754496 Mg\n0.500000 0.250735 0.249388 Mg\n0.500000 0.250735 0.750612 Mg\n0.000000 0.742055 0.245504 Mg\n0.000000 0.742055 0.754496 Mg\n0.500000 0.749265 0.249388 Mg\n0.500000 0.749265 0.750612 Mg\n0.251366 0.251366 0.000000 Mg\n0.255427 0.255427 0.500000 Mg\n0.748634 0.251366 0.000000 Mg\n0.744573 0.255427 0.500000 Mg\n0.251366 0.748634 0.000000 Mg\n0.255427 0.744573 0.500000 Mg\n0.748634 0.748634 0.000000 Mg\n0.744573 0.744573 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.264929 0.000000 O\n0.000000 0.269938 0.500000 O\n0.500000 0.252495 0.000000 O\n0.500000 0.254060 0.500000 O\n0.000000 0.735071 0.000000 O\n0.000000 0.730062 0.500000 O\n0.500000 0.747505 0.000000 O\n0.500000 0.745940 0.500000 O\n0.249203 0.249203 0.250176 O\n0.249203 0.249203 0.749824 O\n0.750797 0.249203 0.250176 O\n0.750797 0.249203 0.749824 O\n0.249203 0.750797 0.250176 O\n0.249203 0.750797 0.749824 O\n0.750797 0.750797 0.250176 O\n0.750797 0.750797 0.749824 O\n0.000000 0.000000 0.231738 O\n0.000000 0.000000 0.768262 O\n0.500000 0.000000 0.248206 O\n0.500000 0.000000 0.751794 O\n0.000000 0.500000 0.248206 O\n0.000000 0.500000 0.751794 O\n0.500000 0.500000 0.249663 O\n0.500000 0.500000 0.750337 O\n0.264929 0.000000 0.000000 O\n0.269938 0.000000 0.500000 O\n0.735071 0.000000 0.000000 O\n0.730062 0.000000 0.500000 O\n0.252495 0.500000 0.000000 O\n0.254060 0.500000 0.500000 O\n0.747505 0.500000 0.000000 O\n0.745940 0.500000 0.500000 O\n",
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"formula_full": "Sr1 Mg30 Si1 O32",
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{
"id": "mp-1045601",
"created_at": "2022-09-04T14:46:14.658025Z",
"structure_string": "Al2 Fe6 Se4 Cl2 O16\n1.0\n5.570541 0.000000 0.000000\n-0.018447 8.296091 0.000000\n-0.215043 -0.112050 9.926702\nAl Fe Se Cl O\n2 6 4 2 16\ndirect\n0.746363 0.157016 0.751846 Al\n0.253637 0.842984 0.248154 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.237278 0.227550 0.249839 Fe\n0.762722 0.772450 0.750161 Fe\n0.000000 0.000000 0.500000 Fe\n0.248310 0.362360 0.915001 Se\n0.751690 0.637640 0.084999 Se\n0.252871 0.362394 0.584108 Se\n0.747129 0.637606 0.415892 Se\n0.757966 0.178058 0.246890 Cl\n0.242034 0.821942 0.753110 Cl\n0.745111 0.978912 0.869236 O\n0.751021 0.615813 0.914410 O\n0.252641 0.385253 0.414816 O\n0.491028 0.227891 0.890162 O\n0.499481 0.771725 0.388549 O\n0.989251 0.772160 0.392425 O\n0.254889 0.021088 0.130764 O\n0.000471 0.228561 0.886371 O\n0.010749 0.227840 0.607575 O\n0.999529 0.771439 0.113629 O\n0.753052 0.978346 0.631593 O\n0.246948 0.021654 0.368407 O\n0.508972 0.772109 0.109838 O\n0.500519 0.228275 0.611451 O\n0.248979 0.384187 0.085590 O\n0.747359 0.614747 0.585184 O\n",
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{
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{
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{
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"structure_string": "Li2 Mn2 Co1 O8\n1.0\n-4.157669 0.076778 -4.136384\n4.164516 -4.164516 0.070586\n-4.080891 -4.080891 0.000000\nLi Mn Co O\n2 2 1 8\ndirect\n0.247299 0.120626 0.126350 Li\n0.752701 0.879374 0.873650 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Co\n0.010066 0.711891 0.244967 O\n0.975613 0.262452 0.262194 O\n0.539422 0.237636 0.709234 O\n0.539422 0.237636 0.251344 O\n0.989934 0.288109 0.755033 O\n0.024387 0.737548 0.737806 O\n0.460578 0.762364 0.290766 O\n0.460578 0.762364 0.748656 O\n",
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{
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"created_at": "2022-09-04T14:46:14.642837Z",
"structure_string": "Ga2 Cl6\n1.0\n7.174302 0.000000 0.000000\n-3.220971 6.346366 0.000000\n-0.246191 -3.726533 6.262968\nGa Cl\n2 6\ndirect\n0.151911 0.848767 0.220188 Ga\n0.848089 0.151233 0.779812 Ga\n0.828396 0.172301 0.482602 Cl\n0.214721 0.230161 0.980817 Cl\n0.319025 0.684924 0.196557 Cl\n0.171604 0.827699 0.517398 Cl\n0.785279 0.769839 0.019183 Cl\n0.680975 0.315076 0.803443 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga",
"density": 2.0507328771080093,
"density_atomic": 0.02805466101332798,
"volume": 285.1576070086687,
"volume_molar": 21.46574060238707,
"formula_full": "Ga2 Cl6",
"formula_reduced": "GaCl3",
"formula_anonymous": "AB3",
"energy": -20.74409576,
"energy_per_atom": -2.59301197,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.06009576,
"band_gap": 0.0458999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.944000Z",
"spacegroup": 2
},
{
"id": "mp-1222071",
"created_at": "2022-09-04T14:46:14.840371Z",
"structure_string": "Mg4 Co4 Ni4\n1.0\n2.396971 -4.246338 0.000000\n2.396971 4.246338 0.000000\n0.000000 0.000000 7.752236\nMg Co Ni\n4 4 4\ndirect\n0.333424 0.666576 0.187574 Mg\n0.666695 0.333305 0.314833 Mg\n0.666695 0.333305 0.685167 Mg\n0.333424 0.666576 0.812426 Mg\n0.005213 0.994787 0.245085 Co\n0.005213 0.994787 0.754915 Co\n0.821788 0.659178 0.000000 Co\n0.340822 0.178212 0.000000 Co\n0.826990 0.173010 0.000000 Ni\n0.169200 0.339192 0.500000 Ni\n0.660808 0.830800 0.500000 Ni\n0.168869 0.831131 0.500000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Co",
"Ni"
],
"chemical_system": "Co-Mg-Ni",
"density": 5.973843640157075,
"density_atomic": 0.07604084339013242,
"volume": 157.80992773098572,
"volume_molar": 7.919613317678528,
"formula_full": "Mg4 Co4 Ni4",
"formula_reduced": "MgCoNi",
"formula_anonymous": "ABC",
"energy": -59.43086742,
"energy_per_atom": -4.952572285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.43086742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2695174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.742000Z",
"spacegroup": 38
},
{
"id": "mp-1027486",
"created_at": "2022-09-04T14:46:14.854912Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.679896 -2.909666 0.000000\n1.679896 2.909666 0.000000\n0.000000 0.000000 40.137701\nTe Mo W S\n4 2 2 4\ndirect\n0.333333 0.666667 0.706679 Te\n0.666667 0.333333 0.421017 Te\n0.666667 0.333333 0.515164 Te\n0.333333 0.666667 0.611973 Te\n0.333333 0.666667 0.093907 Mo\n0.333333 0.666667 0.468068 Mo\n0.666667 0.333333 0.281568 W\n0.666667 0.333333 0.659333 W\n0.333333 0.666667 0.319442 S\n0.666667 0.333333 0.056196 S\n0.666667 0.333333 0.131631 S\n0.333333 0.666667 0.243769 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.0708134946871795,
"density_atomic": 0.03058251670971944,
"volume": 392.38104940481486,
"volume_molar": 19.69144925893591,
"formula_full": "Te4 Mo2 W2 S4",
"formula_reduced": "Te2MoWS2",
"formula_anonymous": "ABC2D2",
"energy": -85.61318244,
"energy_per_atom": -7.13443187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.91318244,
"band_gap": 4.1564000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.666000Z",
"spacegroup": 156
}
]
}