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{
"id": "mp-600096",
"created_at": "2022-09-04T14:40:30.020850Z",
"structure_string": "Si24 O48\n1.0\n-8.973054 8.973054 8.973054\n8.973054 -8.973054 8.973054\n8.973054 8.973054 -8.973054\nSi O\n24 48\ndirect\n0.269397 0.599218 0.720685 Si\n0.400782 0.121467 0.670179 Si\n0.451288 0.730603 0.329821 Si\n0.329821 0.451288 0.730603 Si\n0.279315 0.548712 0.878533 Si\n0.121467 0.670179 0.400782 Si\n0.878533 0.279315 0.548712 Si\n0.548712 0.279315 0.878533 Si\n0.670179 0.121467 0.400782 Si\n0.329821 0.730603 0.451288 Si\n0.400782 0.670179 0.121467 Si\n0.279315 0.878533 0.548712 Si\n0.451288 0.329821 0.730603 Si\n0.599218 0.720685 0.269397 Si\n0.720685 0.269397 0.599218 Si\n0.878533 0.548712 0.279315 Si\n0.121467 0.400782 0.670179 Si\n0.730603 0.451288 0.329821 Si\n0.730603 0.329821 0.451288 Si\n0.269397 0.720685 0.599218 Si\n0.720685 0.599218 0.269397 Si\n0.670179 0.400782 0.121467 Si\n0.599218 0.269397 0.720685 Si\n0.548712 0.878533 0.279315 Si\n0.286353 0.692400 0.692400 O\n0.307600 0.000000 0.593952 O\n0.406048 0.713647 0.406048 O\n0.406048 0.406048 0.713647 O\n0.307600 0.593952 0.000000 O\n0.000000 0.593952 0.307600 O\n0.000000 0.307600 0.593952 O\n0.593952 0.307600 0.000000 O\n0.593952 0.000000 0.307600 O\n0.692400 0.692400 0.286353 O\n0.692400 0.286353 0.692400 O\n0.713647 0.406048 0.406048 O\n0.296287 0.641011 0.844348 O\n0.358989 0.203337 0.655276 O\n0.548061 0.703713 0.344724 O\n0.344724 0.548061 0.703713 O\n0.155652 0.451939 0.796663 O\n0.203337 0.655276 0.358989 O\n0.796663 0.155652 0.451939 O\n0.451939 0.155652 0.796663 O\n0.655276 0.203337 0.358989 O\n0.344724 0.703713 0.548061 O\n0.358989 0.655276 0.203337 O\n0.155652 0.796663 0.451939 O\n0.548061 0.344724 0.703713 O\n0.641011 0.844348 0.296287 O\n0.844348 0.296287 0.641011 O\n0.796663 0.451939 0.155652 O\n0.203337 0.358989 0.655276 O\n0.703713 0.548061 0.344724 O\n0.703713 0.344724 0.548061 O\n0.296287 0.844348 0.641011 O\n0.844348 0.641011 0.296287 O\n0.655276 0.358989 0.203337 O\n0.641011 0.296287 0.844348 O\n0.451939 0.796663 0.155652 O\n0.146357 0.500000 0.646357 O\n0.500000 0.146357 0.646357 O\n0.500000 0.853643 0.353643 O\n0.353643 0.500000 0.853643 O\n0.146357 0.646357 0.500000 O\n0.853643 0.353643 0.500000 O\n0.500000 0.353643 0.853643 O\n0.646357 0.146357 0.500000 O\n0.353643 0.853643 0.500000 O\n0.500000 0.646357 0.146357 O\n0.853643 0.500000 0.353643 O\n0.646357 0.500000 0.146357 O\n",
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"elements": [
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],
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"density": 0.8285915683849135,
"density_atomic": 0.02491447046443505,
"volume": 2889.8868271263755,
"volume_molar": 24.17125729642336,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -592.9543101499999,
"energy_per_atom": -8.23547652986111,
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"band_gap": 6.0892,
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"updated_at": "2021-11-28T01:34:58.364000Z",
"spacegroup": 217
},
{
"id": "mp-1301481",
"created_at": "2022-09-04T14:40:29.384949Z",
"structure_string": "Sr6 La2 Mn4 O16\n1.0\n-3.930243 3.930121 -0.000101\n-5.878220 -1.948136 6.231425\n1.948007 5.877858 6.231193\nSr La Mn O\n6 2 4 16\ndirect\n0.358654 0.144076 0.144094 Sr\n0.354488 0.643598 0.643581 Sr\n0.639255 0.358919 0.358931 Sr\n0.645125 0.858412 0.858403 Sr\n0.142866 0.605825 0.106155 Sr\n0.142836 0.106216 0.605832 Sr\n0.860100 0.389465 0.889961 La\n0.860046 0.889993 0.389491 La\n0.499773 0.749083 0.247742 Mn\n0.499891 0.247466 0.749093 Mn\n0.006913 0.998691 0.998753 Mn\n0.997024 0.498631 0.498446 Mn\n0.155113 0.341496 0.341448 O\n0.161208 0.842501 0.842502 O\n0.667790 0.582368 0.080532 O\n0.667749 0.080545 0.582384 O\n0.337748 0.408240 0.910404 O\n0.337773 0.910375 0.408236 O\n0.848116 0.160654 0.160732 O\n0.833674 0.660880 0.660749 O\n0.742731 0.373690 0.631801 O\n0.767945 0.881983 0.125768 O\n0.248126 0.126799 0.877079 O\n0.233093 0.627682 0.377754 O\n0.767946 0.125785 0.882020 O\n0.742783 0.631771 0.373649 O\n0.233057 0.377827 0.627675 O\n0.248181 0.877025 0.126780 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.541675193704077,
"density_atomic": 0.07304434364264302,
"volume": 383.3287918498552,
"volume_molar": 8.244499792430602,
"formula_full": "Sr6 La2 Mn4 O16",
"formula_reduced": "Sr3LaMn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -216.76954148,
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"updated_at": "2021-11-28T01:34:58.363000Z",
"spacegroup": 46
},
{
"id": "mp-753924",
"created_at": "2022-09-04T14:40:53.880419Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n5.184907 0.000000 0.000000\n0.000000 8.240662 0.000000\n0.000000 2.331804 8.136059\nLi Co P O\n2 4 4 16\ndirect\n0.329777 0.497827 0.280934 Li\n0.670223 0.497827 0.780934 Li\n0.313453 0.116772 0.212531 Co\n0.825708 0.644828 0.380149 Co\n0.686547 0.116772 0.712531 Co\n0.174292 0.644828 0.880149 Co\n0.669544 0.751351 0.010743 P\n0.815471 0.262713 0.333695 P\n0.330456 0.751351 0.510743 P\n0.184529 0.262713 0.833695 P\n0.193856 0.129607 0.005323 O\n0.390962 0.685069 0.055003 O\n0.663057 0.195148 0.208125 O\n0.805229 0.785456 0.157922 O\n0.105812 0.289610 0.278187 O\n0.694808 0.429268 0.347271 O\n0.806144 0.129607 0.505323 O\n0.189719 0.620020 0.438746 O\n0.333731 0.922424 0.372821 O\n0.609038 0.685069 0.555003 O\n0.336943 0.195148 0.708125 O\n0.194771 0.785456 0.657922 O\n0.894188 0.289610 0.778187 O\n0.305192 0.429268 0.847271 O\n0.810281 0.620020 0.938746 O\n0.666269 0.922424 0.872821 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Co-Li-O-P",
"density": 3.006961222373138,
"density_atomic": 0.07479217901546407,
"volume": 347.62993059239824,
"volume_molar": 8.051832209294048,
"formula_full": "Li2 Co4 P4 O16",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -191.16369724,
"energy_per_atom": -7.352449893846154,
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"updated_at": "2021-11-28T01:34:58.362000Z",
"spacegroup": 7
},
{
"id": "mp-1186877",
"created_at": "2022-09-04T14:40:14.756227Z",
"structure_string": "Rb3 Tm1\n1.0\n6.414985 0.000000 0.000000\n0.000000 6.414985 0.000000\n0.000000 0.000000 6.414985\nRb Tm\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.6754445119309835,
"density_atomic": 0.015152107947365214,
"volume": 263.98967152920505,
"volume_molar": 39.74457402837593,
"formula_full": "Rb3 Tm1",
"formula_reduced": "Rb3Tm",
"formula_anonymous": "AB3",
"energy": -4.88620849,
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"spacegroup": 221
},
{
"id": "mp-1183482",
"created_at": "2022-09-04T14:41:02.730028Z",
"structure_string": "Ca2 Cu1 Rh1\n1.0\n0.000000 3.498504 3.498504\n3.498504 0.000000 3.498504\n3.498504 3.498504 0.000000\nCa Cu Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"Cu",
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],
"chemical_system": "Ca-Cu-Rh",
"density": 4.781655216906937,
"density_atomic": 0.0467070965675466,
"volume": 85.64009099163985,
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"formula_full": "Ca2 Cu1 Rh1",
"formula_reduced": "Ca2CuRh",
"formula_anonymous": "ABC2",
"energy": -16.32023466,
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"energy_uncorrected": -16.32023466,
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:40:54.900426Z",
"structure_string": "Li2 V2 F8\n1.0\n-3.334172 3.334172 3.099147\n3.334172 -3.334172 3.099147\n3.334172 3.334172 -3.099147\nLi V F\n2 2 8\ndirect\n0.488640 0.488640 0.000000 Li\n0.738640 0.238640 0.500000 Li\n0.012220 0.012220 0.000000 V\n0.262220 0.762220 0.500000 V\n0.010984 0.711810 0.700826 F\n0.010984 0.310158 0.299174 F\n0.488586 0.789917 0.301331 F\n0.437256 0.238586 0.198669 F\n0.961810 0.760984 0.200826 F\n0.560158 0.760984 0.799174 F\n0.039917 0.238586 0.801331 F\n0.488586 0.187256 0.698669 F\n",
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"density": 3.226294584583514,
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"volume": 137.8091860868595,
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"formula_full": "Li2 V2 F8",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -75.74798018,
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{
"id": "mp-1018179",
"created_at": "2022-09-04T14:40:57.179932Z",
"structure_string": "Al1 Au2\n1.0\n-1.685503 1.685503 4.485259\n1.685503 -1.685503 4.485259\n1.685503 1.685503 -4.485259\nAl Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.655935 0.655935 0.000000 Au\n0.344065 0.344065 0.000000 Au\n",
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"spacegroup": 139
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{
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"created_at": "2022-09-04T14:40:11.899548Z",
"structure_string": "Nd6 Si4 S16 I2\n1.0\n3.934587 8.012710 0.000000\n-3.934587 8.012710 0.000000\n0.000000 1.543354 10.772639\nNd Si S I\n6 4 16 2\ndirect\n0.400452 0.599548 0.750000 Nd\n0.677364 0.923890 0.681447 Nd\n0.923890 0.677364 0.181447 Nd\n0.076110 0.322636 0.818553 Nd\n0.322636 0.076110 0.318553 Nd\n0.599548 0.400452 0.250000 Nd\n0.696678 0.622422 0.471091 Si\n0.377578 0.303322 0.028909 Si\n0.622422 0.696678 0.971091 Si\n0.303322 0.377578 0.528909 Si\n0.550591 0.747931 0.162827 S\n0.712674 0.850776 0.414015 S\n0.747931 0.550591 0.662827 S\n0.890450 0.399096 0.352515 S\n0.252069 0.449409 0.337173 S\n0.413342 0.723281 0.458082 S\n0.109550 0.600904 0.647485 S\n0.850776 0.712675 0.914015 S\n0.449409 0.252069 0.837173 S\n0.149224 0.287326 0.085985 S\n0.586658 0.276719 0.541918 S\n0.723281 0.413342 0.958082 S\n0.600904 0.109550 0.147485 S\n0.399096 0.890450 0.852515 S\n0.287326 0.149224 0.585985 S\n0.276719 0.586658 0.041918 S\n0.986366 0.013634 0.750000 I\n0.013634 0.986366 0.250000 I\n",
"nsites": 28,
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"volume": 679.2516150474686,
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"formula_full": "Nd6 Si4 S16 I2",
"formula_reduced": "Nd3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy": -168.79145815,
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"updated_at": "2021-11-28T01:34:58.357000Z",
"spacegroup": 15
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{
"id": "mp-1228339",
"created_at": "2022-09-04T14:41:02.745250Z",
"structure_string": "Ba2 N1 F1\n1.0\n4.108196 0.000000 0.000000\n0.000000 4.108196 0.000000\n0.000000 0.000000 5.598757\nBa N F\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 F\n",
"nsites": 4,
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"volume": 94.49175804468223,
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"formula_full": "Ba2 N1 F1",
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"spacegroup": 123
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{
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},
{
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},
{
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"created_at": "2022-09-04T14:40:58.762052Z",
"structure_string": "Li4 Nb12 Ni2 O36\n1.0\n7.656569 0.000000 0.000000\n-3.562346 8.222808 0.000000\n-1.269231 -3.661869 10.491073\nLi Nb Ni O\n4 12 2 36\ndirect\n0.046862 0.673344 0.952058 Li\n0.544947 0.671312 0.448861 Li\n0.889815 0.345725 0.122846 Li\n0.384036 0.341763 0.615784 Li\n0.334037 0.645150 0.158491 Nb\n0.505262 0.012719 0.507248 Nb\n0.158424 0.330541 0.332651 Nb\n0.321397 0.669197 0.655634 Nb\n0.025694 0.006314 0.504937 Nb\n0.511005 0.977379 0.994267 Nb\n0.848851 0.683306 0.172395 Nb\n0.655999 0.342674 0.320401 Nb\n0.180154 0.354666 0.829004 Nb\n0.814274 0.648231 0.656812 Nb\n0.999141 0.009170 0.002772 Nb\n0.670023 0.326589 0.844888 Nb\n0.694531 0.997277 0.303812 Ni\n0.196880 0.998372 0.805297 Ni\n0.011588 0.863164 0.095340 O\n0.339207 0.781720 0.020294 O\n0.065720 0.594147 0.134992 O\n0.042602 0.892777 0.627385 O\n0.429775 0.883248 0.290729 O\n0.318933 0.468238 0.004769 O\n0.655694 0.780597 0.184631 O\n0.368569 0.791843 0.522541 O\n0.725636 0.922527 0.445332 O\n0.056638 0.589093 0.627086 O\n0.348488 0.538652 0.280902 O\n0.371135 0.888063 0.792795 O\n0.053149 0.213229 0.126809 O\n0.977195 0.796980 0.341463 O\n0.302199 0.457961 0.505395 O\n0.634602 0.738774 0.657802 O\n0.980094 0.108882 0.348735 O\n0.696750 0.457878 0.190272 O\n0.717620 0.913957 0.951232 O\n0.388305 0.256642 0.295838 O\n0.346717 0.530948 0.764529 O\n0.724451 0.541885 0.463984 O\n0.076787 0.210347 0.629742 O\n0.001181 0.807299 0.830661 O\n0.643658 0.104732 0.177789 O\n0.965382 0.403656 0.322979 O\n0.308316 0.096577 0.500139 O\n0.674883 0.457660 0.701890 O\n0.044608 0.111740 0.848856 O\n0.376009 0.219765 0.795995 O\n0.685628 0.182921 0.419769 O\n0.738949 0.538551 0.966166 O\n0.643046 0.136085 0.671626 O\n0.297855 0.067720 0.979390 O\n0.971461 0.409302 0.844612 O\n0.687641 0.208715 0.957576 O\n",
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]
}