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{
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{
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{
"id": "mp-767672",
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"structure_string": "Li4 V4 F20\n1.0\n5.218811 0.000000 0.000000\n0.000000 7.483782 0.000000\n0.000000 0.000000 10.458940\nLi V F\n4 4 20\ndirect\n0.818328 0.139944 0.003745 Li\n0.318328 0.360056 0.503745 Li\n0.681672 0.639944 0.003745 Li\n0.181672 0.860056 0.503745 Li\n0.273725 0.117738 0.753732 V\n0.773725 0.382262 0.253732 V\n0.226275 0.617738 0.753732 V\n0.726275 0.882262 0.253732 V\n0.031583 0.062407 0.874566 F\n0.060515 0.058460 0.619530 F\n0.624090 0.136569 0.252328 F\n0.511278 0.161996 0.880961 F\n0.489319 0.185800 0.621095 F\n0.011278 0.338004 0.380961 F\n0.989319 0.314200 0.121095 F\n0.124090 0.363431 0.752328 F\n0.531583 0.437593 0.374566 F\n0.560515 0.441540 0.119530 F\n0.468417 0.562407 0.874566 F\n0.439485 0.558460 0.619530 F\n0.875910 0.636569 0.252328 F\n0.988722 0.661996 0.880961 F\n0.010681 0.685800 0.621095 F\n0.488722 0.838004 0.380961 F\n0.510681 0.814200 0.121095 F\n0.375910 0.863431 0.752328 F\n0.968417 0.937593 0.374566 F\n0.939485 0.941540 0.119530 F\n",
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{
"id": "mp-1183115",
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"structure_string": "Ac1 Al1 O3\n1.0\n3.885750 0.000000 0.000000\n0.000000 3.885750 0.000000\n0.000000 0.000000 3.885750\nAc Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
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{
"id": "mp-1222970",
"created_at": "2022-09-04T14:39:14.457836Z",
"structure_string": "La2 Y18 Si16\n1.0\n7.483770 0.000000 0.000000\n0.000000 7.741853 0.000000\n0.000000 0.091373 14.712077\nLa Y Si\n2 18 16\ndirect\n0.524025 0.571909 0.343173 La\n0.024025 0.428091 0.656827 La\n0.818424 0.572556 0.874574 Y\n0.318424 0.427444 0.125426 Y\n0.180242 0.930319 0.372384 Y\n0.680242 0.069681 0.627616 Y\n0.181356 0.929583 0.629367 Y\n0.681356 0.070417 0.370633 Y\n0.821729 0.568471 0.126202 Y\n0.321729 0.431529 0.873798 Y\n0.649665 0.237703 0.999879 Y\n0.149665 0.762297 0.000121 Y\n0.348836 0.262347 0.499970 Y\n0.848836 0.737653 0.500030 Y\n0.472603 0.934328 0.850835 Y\n0.972603 0.065672 0.149165 Y\n0.469708 0.934592 0.148191 Y\n0.969708 0.065408 0.851809 Y\n0.528058 0.566123 0.650996 Y\n0.028058 0.433877 0.349004 Y\n0.523159 0.647304 0.000113 Si\n0.023159 0.352696 0.999887 Si\n0.474558 0.859637 0.501082 Si\n0.974558 0.140363 0.498918 Si\n0.649121 0.278131 0.791612 Si\n0.149121 0.721869 0.208388 Si\n0.352367 0.215926 0.286598 Si\n0.852367 0.784074 0.713402 Si\n0.361035 0.219511 0.711996 Si\n0.861035 0.780489 0.288004 Si\n0.645170 0.272058 0.205981 Si\n0.145170 0.727942 0.794019 Si\n0.767398 0.875950 0.000102 Si\n0.267398 0.124050 0.999898 Si\n0.232546 0.627611 0.501548 Si\n0.732546 0.372389 0.498452 Si\n",
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"formula_full": "La2 Y18 Si16",
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{
"id": "mp-1044405",
"created_at": "2022-09-04T14:39:14.439126Z",
"structure_string": "Zn4 Mo12 O28\n1.0\n5.894880 0.000000 0.000000\n0.000000 9.885086 0.000000\n0.000000 0.000000 11.266161\nZn Mo O\n4 12 28\ndirect\n0.367112 0.016485 0.250000 Zn\n0.867112 0.483515 0.750000 Zn\n0.632888 0.983515 0.750000 Zn\n0.132888 0.516485 0.250000 Zn\n0.704231 0.682084 0.978277 Mo\n0.204231 0.817916 0.021723 Mo\n0.295769 0.317916 0.478277 Mo\n0.795769 0.182084 0.521723 Mo\n0.715278 0.787607 0.250000 Mo\n0.215278 0.712393 0.750000 Mo\n0.284722 0.212393 0.750000 Mo\n0.784722 0.287607 0.250000 Mo\n0.204231 0.817916 0.478277 Mo\n0.704231 0.682084 0.521723 Mo\n0.795769 0.182084 0.978277 Mo\n0.295769 0.317916 0.021723 Mo\n0.062431 0.269554 0.888815 O\n0.562431 0.230446 0.111185 O\n0.937569 0.730446 0.388815 O\n0.437569 0.769554 0.611185 O\n0.937569 0.730446 0.111185 O\n0.437569 0.769554 0.888815 O\n0.062431 0.269554 0.611185 O\n0.562431 0.230446 0.388815 O\n0.509085 0.252836 0.884548 O\n0.009085 0.247164 0.115452 O\n0.490915 0.747164 0.384548 O\n0.990915 0.752836 0.615452 O\n0.490915 0.747164 0.115452 O\n0.990915 0.752836 0.884548 O\n0.509085 0.252836 0.615452 O\n0.009085 0.247164 0.384548 O\n0.804265 0.476001 0.250000 O\n0.304265 0.023999 0.750000 O\n0.195735 0.523999 0.750000 O\n0.695735 0.976001 0.250000 O\n0.769602 0.015445 0.596839 O\n0.269602 0.484555 0.403161 O\n0.230398 0.984555 0.096839 O\n0.730398 0.515445 0.903161 O\n0.230398 0.984555 0.403161 O\n0.730398 0.515445 0.596839 O\n0.769602 0.015445 0.903161 O\n0.269602 0.484555 0.096839 O\n",
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{
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.670399 -2.893215 0.000000\n1.670399 2.893215 0.000000\n0.000000 0.000000 38.074241\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.331568 Te\n0.333333 0.666667 0.231968 Te\n0.333333 0.666667 0.469694 Mo\n0.666667 0.333333 0.281796 Mo\n0.333333 0.666667 0.093919 W\n0.666667 0.333333 0.657532 W\n0.333333 0.666667 0.701523 Se\n0.666667 0.333333 0.425895 Se\n0.666667 0.333333 0.513461 Se\n0.333333 0.666667 0.613545 Se\n0.666667 0.333333 0.053916 S\n0.666667 0.333333 0.133930 S\n",
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{
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{
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{
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{
"id": "mp-1399365",
"created_at": "2022-09-04T14:39:14.991493Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n1.489849 7.119907 0.000000\n-1.489849 7.119907 0.000000\n0.000000 6.200493 7.137812\nMg Mn O\n1 4 8\ndirect\n0.662756 0.662756 0.803438 Mg\n0.367000 0.367000 0.437075 Mn\n0.855814 0.855814 0.794163 Mn\n0.162661 0.162661 0.159038 Mn\n0.647169 0.647169 0.508929 Mn\n0.144370 0.144370 0.381750 O\n0.548593 0.548593 0.241720 O\n0.466015 0.466015 0.713432 O\n0.859398 0.859398 0.582285 O\n0.835697 0.835697 0.339671 O\n0.210990 0.210990 0.902287 O\n0.160503 0.160503 0.655641 O\n0.784377 0.784377 0.049923 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.079824757612991,
"density_atomic": 0.08584829552080708,
"volume": 151.42991390958002,
"volume_molar": 7.014863514139791,
"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -103.65067053,
"energy_per_atom": -7.973128502307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.48267053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9997737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.573000Z",
"spacegroup": 8
},
{
"id": "mp-759774",
"created_at": "2022-09-04T14:39:14.462555Z",
"structure_string": "Na6 Ti11 O24\n1.0\n3.048368 5.416263 0.000000\n-3.048368 5.416263 0.000000\n0.000000 0.316512 15.080891\nNa Ti O\n6 11 24\ndirect\n0.663098 0.663098 0.916116 Na\n0.669889 0.669889 0.663629 Na\n0.833264 0.833264 0.458014 Na\n0.334789 0.334789 0.585055 Na\n0.331587 0.331587 0.332168 Na\n0.997370 0.997370 0.250357 Na\n0.166294 0.669792 0.795149 Ti\n0.334613 0.334613 0.961774 Ti\n0.669792 0.166294 0.795149 Ti\n0.334320 0.832358 0.457143 Ti\n0.163936 0.163936 0.795650 Ti\n0.001667 0.001667 0.619657 Ti\n0.832358 0.334320 0.457143 Ti\n0.666747 0.666747 0.294100 Ti\n0.000581 0.497884 0.121384 Ti\n0.500423 0.500423 0.122090 Ti\n0.497884 0.000581 0.121384 Ti\n0.862825 0.862825 0.715631 O\n0.289269 0.861425 0.721621 O\n0.474430 0.474430 0.868765 O\n0.050835 0.477467 0.869726 O\n0.477467 0.050835 0.869726 O\n0.334245 0.334245 0.729827 O\n0.169864 0.726168 0.548208 O\n0.495747 0.940357 0.368543 O\n0.861425 0.289269 0.721621 O\n0.647942 0.647942 0.520673 O\n0.998002 0.998002 0.859532 O\n0.940357 0.495747 0.368543 O\n0.517252 0.517252 0.381131 O\n0.380264 0.804152 0.196303 O\n0.726168 0.169864 0.548208 O\n0.803704 0.803704 0.202131 O\n0.148645 0.148645 0.535976 O\n0.804152 0.380264 0.196303 O\n0.669042 0.669042 0.058481 O\n0.018294 0.018294 0.395119 O\n0.189363 0.616766 0.046301 O\n0.332959 0.332959 0.187439 O\n0.616766 0.189363 0.046301 O\n0.192371 0.192371 0.047926 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.4960475604953167,
"density_atomic": 0.08233030449006279,
"volume": 497.9940284922506,
"volume_molar": 7.31461009077996,
"formula_full": "Na6 Ti11 O24",
"formula_reduced": "Na6Ti11O24",
"formula_anonymous": "A6B11C24",
"energy": -341.62746496,
"energy_per_atom": -8.332377194146341,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.13946496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0224211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.784000Z",
"spacegroup": 8
}
]
}