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{
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"results": [
{
"id": "mp-684935",
"created_at": "2022-09-04T14:43:49.113488Z",
"structure_string": "Ba2 Ho2 Al3 Si5 N11 O3\n1.0\n3.168268 -5.487602 0.000000\n3.168268 5.487602 0.000000\n0.000000 0.000000 10.729854\nBa Ho Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.128482 Ba\n0.666667 0.333333 0.651768 Ba\n0.333333 0.666667 0.628178 Ho\n0.666667 0.333333 0.350459 Ho\n0.160312 0.839688 0.434138 Al\n0.160312 0.320623 0.434138 Al\n0.679377 0.839688 0.434138 Al\n0.000000 0.000000 0.712535 Si\n0.000000 0.000000 0.215724 Si\n0.341673 0.170837 0.931032 Si\n0.829163 0.658327 0.931032 Si\n0.829163 0.170837 0.931032 Si\n0.146165 0.853835 0.265386 N\n0.146165 0.292329 0.265386 N\n0.000000 0.000000 0.536938 N\n0.000000 0.000000 0.018976 N\n0.283753 0.141876 0.780398 N\n0.488035 0.511965 0.487594 N\n0.707671 0.853835 0.265386 N\n0.488035 0.976070 0.487594 N\n0.858124 0.716247 0.780398 N\n0.023930 0.511965 0.487594 N\n0.858124 0.141876 0.780398 N\n0.939603 0.469801 0.974084 O\n0.530199 0.060397 0.974084 O\n0.530199 0.469801 0.974084 O\n",
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],
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"volume": 373.10264246559706,
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"formula_full": "Ba2 Ho2 Al3 Si5 N11 O3",
"formula_reduced": "Ba2Ho2Al3Si5N11O3",
"formula_anonymous": "A2B2C3D3E5F11",
"energy": -193.3470372,
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"spacegroup": 156
},
{
"id": "mp-1235551",
"created_at": "2022-09-04T14:43:49.925661Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n6.723540 -0.062369 -2.174367\n-2.145431 7.201929 -0.220049\n-0.240462 -0.170456 4.958898\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.568953 0.314778 0.201598 Li\n0.211033 0.656742 0.179504 Al\n0.830420 0.343500 0.811899 Al\n0.172650 0.471876 0.713346 H\n0.875742 0.547073 0.290930 H\n0.177081 0.864402 0.801261 H\n0.809276 0.139848 0.173518 H\n0.722085 0.790549 0.771659 Pb\n0.215854 0.128498 0.349837 Pb\n0.114415 0.456107 0.867179 O\n0.911825 0.555243 0.117705 O\n0.116757 0.840233 0.951377 O\n0.870943 0.146332 0.023087 O\n0.285145 0.827934 0.508712 F\n0.736820 0.180296 0.470702 F\n0.279728 0.497054 0.447763 F\n0.741699 0.504251 0.533393 F\n0.483829 0.735585 0.194375 F\n0.563247 0.286739 0.829655 F\n",
"nsites": 19,
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"elements": [
"Li",
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"H",
"Pb",
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"F"
],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.6518127546266745,
"density_atomic": 0.08097432456688745,
"volume": 234.64227829780015,
"volume_molar": 7.437099095560241,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.3442051,
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"updated_at": "2021-11-28T01:36:14.114000Z",
"spacegroup": 1
},
{
"id": "mp-1221023",
"created_at": "2022-09-04T14:43:51.053382Z",
"structure_string": "Na2 Gd2 Ti2 Nb2 O12 F2\n1.0\n-3.579299 3.778857 5.154634\n3.579299 -3.778857 5.154634\n3.579299 3.778857 -5.154634\nNa Gd Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.920160 0.170160 0.750000 O\n0.317342 0.567342 0.750000 O\n0.936355 0.585922 0.767003 O\n0.318919 0.169352 0.732997 O\n0.936355 0.169352 0.350433 O\n0.318919 0.585922 0.149567 O\n0.079840 0.829840 0.250000 O\n0.682658 0.432658 0.250000 O\n0.063645 0.414078 0.232997 O\n0.681081 0.830648 0.267003 O\n0.063645 0.830648 0.649567 O\n0.681081 0.414078 0.850433 O\n0.627775 0.877775 0.750000 F\n0.372225 0.122225 0.250000 F\n",
"nsites": 22,
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"elements": [
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"Gd",
"Ti",
"Nb",
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"F"
],
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"density": 5.192269686582905,
"density_atomic": 0.07888717768650273,
"volume": 278.87928869033567,
"volume_molar": 7.633865143372171,
"formula_full": "Na2 Gd2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaGdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -203.97723082,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.936000Z",
"spacegroup": 74
},
{
"id": "mp-1233986",
"created_at": "2022-09-04T14:40:53.985975Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n6.256677 -0.645594 -1.725889\n-2.452483 7.310532 0.314114\n0.248429 0.331713 5.399587\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.500000 0.000000 Ca\n0.182594 0.653202 0.170541 Al\n0.817406 0.346798 0.829459 Al\n0.154490 0.601899 0.706406 H\n0.845510 0.398101 0.293594 H\n0.255171 0.938338 0.930519 H\n0.744829 0.061662 0.069481 H\n0.804130 0.894734 0.657767 Pb\n0.195871 0.105266 0.342233 Pb\n0.134144 0.515515 0.854646 O\n0.865856 0.484485 0.145354 O\n0.121000 0.855951 0.998752 O\n0.879000 0.144049 0.001248 O\n0.218314 0.756177 0.471984 F\n0.781686 0.243823 0.528017 F\n0.276201 0.468896 0.329540 F\n0.723799 0.531104 0.670460 F\n0.493943 0.778370 0.151511 F\n0.506057 0.221630 0.848489 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.732630264775348,
"density_atomic": 0.07842743610134154,
"volume": 242.26215906699767,
"volume_molar": 7.678614856436686,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -109.55979961,
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"updated_at": "2021-11-28T01:34:59.627000Z",
"spacegroup": 2
},
{
"id": "mp-767223",
"created_at": "2022-09-04T14:40:00.809845Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n5.164013 0.000000 0.000000\n-2.037037 7.046348 0.000000\n-1.635453 -2.882040 9.744025\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.859064 0.601069 0.780745 Li\n0.140936 0.398931 0.219255 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.756770 0.754696 0.251348 Cr\n0.243230 0.245304 0.748652 Cr\n0.875658 0.200398 0.440080 P\n0.382208 0.698346 0.944687 P\n0.617792 0.301654 0.055313 P\n0.124342 0.799602 0.559920 P\n0.693686 0.341191 0.430609 O\n0.436160 0.687162 0.091733 O\n0.209934 0.844185 0.930973 O\n0.697567 0.001320 0.339763 O\n0.342558 0.226397 0.101738 O\n0.942958 0.200178 0.589539 O\n0.186361 0.503873 0.839569 O\n0.859521 0.706541 0.609834 O\n0.140479 0.293459 0.390166 O\n0.813639 0.496127 0.160431 O\n0.057042 0.799822 0.410461 O\n0.657442 0.773603 0.898262 O\n0.302433 0.998680 0.660237 O\n0.790066 0.155815 0.069027 O\n0.563840 0.312838 0.908267 O\n0.306314 0.658809 0.569391 O\n0.481286 0.600322 0.336130 F\n0.982687 0.100813 0.841658 F\n0.017313 0.899187 0.158342 F\n0.518714 0.399678 0.663870 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.164260593568193,
"density_atomic": 0.08461190055050119,
"volume": 354.56005366637874,
"volume_molar": 7.117368503506955,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.5362424,
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"energy_uncorrected": -211.2982424,
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"updated_at": "2021-11-28T01:34:46.569000Z",
"spacegroup": 2
},
{
"id": "mp-556622",
"created_at": "2022-09-04T14:40:00.460053Z",
"structure_string": "Tl16 Os8 C8 Br16 O8 F24\n1.0\n12.031761 0.000000 0.000000\n0.000000 11.524739 0.000000\n0.000000 11.110902 14.085431\nTl Os C Br O F\n16 8 8 16 8 24\ndirect\n0.937915 0.500853 0.369999 Tl\n0.062085 0.499147 0.630001 Tl\n0.835997 0.488164 0.063234 Tl\n0.437915 0.499147 0.130001 Tl\n0.443344 0.986697 0.650253 Tl\n0.664003 0.488164 0.563234 Tl\n0.335997 0.511836 0.436766 Tl\n0.943344 0.013303 0.849747 Tl\n0.156183 0.212605 0.265748 Tl\n0.343817 0.212605 0.765748 Tl\n0.562085 0.500853 0.869999 Tl\n0.843817 0.787395 0.734252 Tl\n0.164003 0.511836 0.936766 Tl\n0.656183 0.787395 0.234252 Tl\n0.556656 0.013303 0.349747 Tl\n0.056656 0.986697 0.150253 Tl\n0.106026 0.180582 0.611871 Os\n0.099010 0.640335 0.095523 Os\n0.900990 0.359665 0.904477 Os\n0.400990 0.640335 0.595523 Os\n0.393974 0.180582 0.111871 Os\n0.606026 0.819418 0.888129 Os\n0.893974 0.819418 0.388129 Os\n0.599010 0.359665 0.404477 Os\n0.673587 0.184651 0.476265 C\n0.400553 0.152075 0.022929 C\n0.173587 0.815349 0.023735 C\n0.326413 0.815349 0.523735 C\n0.826413 0.184651 0.976265 C\n0.099447 0.152075 0.522929 C\n0.599447 0.847925 0.977071 C\n0.900553 0.847925 0.477071 C\n0.387254 0.911891 0.245950 Br\n0.932834 0.759425 0.103618 Br\n0.315406 0.575197 0.742707 Br\n0.887254 0.088109 0.254050 Br\n0.567166 0.759425 0.603618 Br\n0.100064 0.812227 0.380316 Br\n0.112746 0.911891 0.745950 Br\n0.612746 0.088109 0.754050 Br\n0.684594 0.424803 0.257293 Br\n0.600064 0.187773 0.119684 Br\n0.432834 0.240575 0.396382 Br\n0.899936 0.187773 0.619684 Br\n0.399936 0.812227 0.880316 Br\n0.184594 0.575197 0.242707 Br\n0.815406 0.424803 0.757293 Br\n0.067166 0.240575 0.896382 Br\n0.092091 0.135584 0.464555 O\n0.280215 0.930224 0.478761 O\n0.407909 0.135584 0.964555 O\n0.219785 0.930224 0.978761 O\n0.907909 0.864416 0.535445 O\n0.780215 0.069776 0.021239 O\n0.592091 0.864416 0.035445 O\n0.719785 0.069776 0.521239 O\n0.389320 0.217875 0.213503 F\n0.513207 0.561290 0.322901 F\n0.892518 0.596866 0.481419 F\n0.226670 0.195854 0.114103 F\n0.107482 0.403134 0.518581 F\n0.773330 0.804146 0.885897 F\n0.971823 0.341941 0.013548 F\n0.213956 0.514980 0.092780 F\n0.286044 0.514980 0.592780 F\n0.471823 0.658059 0.486452 F\n0.110680 0.217875 0.713503 F\n0.028177 0.658059 0.986452 F\n0.528177 0.341941 0.513548 F\n0.607482 0.596866 0.981419 F\n0.486793 0.438710 0.677099 F\n0.713956 0.485020 0.407220 F\n0.013207 0.438710 0.177099 F\n0.786044 0.485020 0.907220 F\n0.273330 0.195854 0.614103 F\n0.986793 0.561290 0.822901 F\n0.726670 0.804146 0.385897 F\n0.889320 0.782125 0.286497 F\n0.610680 0.782125 0.786497 F\n0.392518 0.403134 0.018581 F\n",
"nsites": 80,
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"elements": [
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"Os",
"C",
"Br",
"O",
"F"
],
"chemical_system": "Br-C-F-O-Os-Tl",
"density": 5.739225251274267,
"density_atomic": 0.04095996258783928,
"volume": 1953.1267839524694,
"volume_molar": 14.702505518859848,
"formula_full": "Tl16 Os8 C8 Br16 O8 F24",
"formula_reduced": "Tl2OsCBr2OF3",
"formula_anonymous": "ABCD2E2F3",
"energy": -433.31884038,
"energy_per_atom": -5.41648550475,
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"updated_at": "2021-11-28T01:34:45.169000Z",
"spacegroup": 14
},
{
"id": "mp-1234433",
"created_at": "2022-09-04T14:43:56.136749Z",
"structure_string": "Ba1 Ca1 V2 Ni3 H2 O10\n1.0\n0.203056 -6.087037 0.582574\n4.674170 -2.969640 -2.173526\n4.532877 -3.916731 6.129966\nBa Ca V Ni H O\n1 1 2 3 2 10\ndirect\n0.777381 0.630172 0.456674 Ba\n0.198267 0.381907 0.640635 Ca\n0.681480 0.034002 0.756005 V\n0.324030 0.944281 0.258655 V\n0.002054 0.001654 0.012964 Ni\n0.995984 0.501069 0.025162 Ni\n0.496720 0.499446 0.016859 Ni\n0.249038 0.762273 0.744007 H\n0.693988 0.243811 0.290892 H\n0.292953 0.186089 0.882086 O\n0.831428 0.207378 0.791009 O\n0.709838 0.827607 0.153631 O\n0.200655 0.785964 0.190194 O\n0.795876 0.674634 0.833772 O\n0.206806 0.302790 0.203261 O\n0.272288 0.779386 0.499396 O\n0.669342 0.126307 0.532208 O\n0.259742 0.703628 0.864625 O\n0.737963 0.303433 0.156297 O\n",
"nsites": 19,
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"elements": [
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"density": 4.533551176278367,
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"volume": 226.1318734123301,
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"formula_full": "Ba1 Ca1 V2 Ni3 H2 O10",
"formula_reduced": "BaCaV2Ni3(HO5)2",
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"energy": -129.72234522,
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"spacegroup": 1
},
{
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{
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{
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{
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"structure_string": "H10 C2 S2 N4 Cl2 O8\n1.0\n5.732567 0.000000 0.000000\n-0.532954 7.563445 0.000000\n-2.287773 -1.642228 8.826192\nH C S N Cl O\n10 2 2 4 2 8\ndirect\n0.225830 0.379142 0.906554 H\n0.774170 0.620858 0.093446 H\n0.488504 0.427307 0.770294 H\n0.511496 0.572693 0.229706 H\n0.288297 0.169892 0.910845 H\n0.711703 0.830108 0.089155 H\n0.571899 0.916916 0.726119 H\n0.428101 0.083084 0.273881 H\n0.787899 0.441824 0.624970 H\n0.212101 0.558176 0.375030 H\n0.576494 0.170942 0.742432 C\n0.423506 0.829058 0.257568 C\n0.748083 0.183109 0.618897 S\n0.251917 0.816891 0.381103 S\n0.472886 0.305011 0.801123 N\n0.527114 0.694989 0.198877 N\n0.363654 0.299059 0.921018 N\n0.636346 0.700941 0.078982 N\n0.028660 0.694688 0.752595 Cl\n0.971340 0.305312 0.247405 Cl\n0.014399 0.641767 0.896480 O\n0.985601 0.358233 0.103520 O\n0.533151 0.016998 0.793710 O\n0.466849 0.983002 0.206290 O\n0.788831 0.581896 0.623094 O\n0.211169 0.418104 0.376906 O\n0.242973 0.634984 0.708388 O\n0.757027 0.365016 0.291612 O\n",
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}