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{
"id": "mp-755352",
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{
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"structure_string": "Li2 Mg1 Cr3 S6 O24\n1.0\n8.341450 0.000000 0.000000\n-4.109770 7.357265 0.000000\n-0.035786 -4.776726 7.600209\nLi Mg Cr S O\n2 1 3 6 24\ndirect\n0.573388 0.132845 0.629403 Li\n0.820446 0.799792 0.628153 Li\n0.645509 0.404728 0.942888 Mg\n0.856366 0.618369 0.537440 Cr\n0.355703 0.578321 0.067376 Cr\n0.152007 0.405530 0.449645 Cr\n0.256575 0.718687 0.752957 S\n0.047896 0.010141 0.246039 S\n0.447776 0.698910 0.248177 S\n0.533447 0.291596 0.744392 S\n0.963423 0.000707 0.749439 S\n0.753300 0.300531 0.249908 S\n0.051675 0.649568 0.704645 O\n0.294623 0.058548 0.606788 O\n0.035292 0.903633 0.386563 O\n0.310362 0.688563 0.287690 O\n0.103303 0.774512 0.918283 O\n0.384889 0.617296 0.770533 O\n0.024979 0.752892 0.298243 O\n0.356515 0.538228 0.219379 O\n0.492363 0.012243 0.091729 O\n0.712904 0.418577 0.093075 O\n0.242549 0.158540 0.222803 O\n0.622196 0.536363 0.403367 O\n0.345662 0.421372 0.602598 O\n0.764713 0.861843 0.762662 O\n0.308120 0.584446 0.918593 O\n0.505386 0.980773 0.915368 O\n0.626348 0.475459 0.757360 O\n0.992205 0.254544 0.698118 O\n0.618801 0.410967 0.224741 O\n0.897327 0.216618 0.080127 O\n0.662518 0.298329 0.700578 O\n0.977800 0.100892 0.609070 O\n0.729859 0.962953 0.405587 O\n0.953776 0.389785 0.295480 O\n",
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],
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"density_atomic": 0.07718253091465978,
"volume": 466.4267882042501,
"volume_molar": 7.802466035557505,
"formula_full": "Li2 Mg1 Cr3 S6 O24",
"formula_reduced": "Li2MgCr3(SO4)6",
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},
{
"id": "mp-1185268",
"created_at": "2022-09-04T14:40:54.605316Z",
"structure_string": "Li6 Sc2\n1.0\n3.115728 -5.396599 0.000000\n3.115728 5.396599 0.000000\n0.000000 0.000000 4.932666\nLi Sc\n6 2\ndirect\n0.160871 0.321741 0.250000 Li\n0.678259 0.839129 0.250000 Li\n0.160871 0.839129 0.250000 Li\n0.839129 0.678259 0.750000 Li\n0.321741 0.160871 0.750000 Li\n0.839129 0.160871 0.750000 Li\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
"nsites": 8,
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"formula_full": "Li6 Sc2",
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{
"id": "mp-1097655",
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"structure_string": "Sc2 Cd1 Os1\n1.0\n-5.403097 5.999952 8.303886\n5.403097 -5.999952 8.303886\n5.403097 5.999952 -8.303886\nSc Cd Os\n2 1 1\ndirect\n0.000000 0.292677 0.292677 Sc\n0.000000 0.707323 0.707323 Sc\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Os\n",
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"density": 0.6053621918664731,
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"volume": 1076.7922224319134,
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"formula_full": "Sc2 Cd1 Os1",
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{
"id": "mp-1094213",
"created_at": "2022-09-04T14:40:54.614544Z",
"structure_string": "Mg2 Sn4\n1.0\n5.391331 -2.951213 0.000000\n5.391331 2.951213 0.000000\n3.775838 0.000000 4.849655\nMg Sn\n2 4\ndirect\n0.167577 0.167577 0.167577 Mg\n0.832423 0.832423 0.832423 Mg\n0.000000 0.669784 0.330216 Sn\n0.330216 0.000000 0.669784 Sn\n0.500000 0.500000 0.500000 Sn\n0.669784 0.330216 0.000000 Sn\n",
"nsites": 6,
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"density": 5.6323146687902,
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"volume": 154.32539293804632,
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"formula_full": "Mg2 Sn4",
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"updated_at": "2021-11-28T01:34:59.097000Z",
"spacegroup": 155
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{
"id": "mp-864654",
"created_at": "2022-09-04T14:40:54.620605Z",
"structure_string": "Zn2 Ni1 Rh1\n1.0\n0.000000 2.962065 2.962065\n2.962065 0.000000 2.962065\n2.962065 2.962065 0.000000\nZn Ni Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Rh\n",
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"volume": 51.97730397424725,
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"formula_full": "Zn2 Ni1 Rh1",
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"updated_at": "2021-11-28T01:35:23.032000Z",
"spacegroup": 225
},
{
"id": "mp-1184767",
"created_at": "2022-09-04T14:40:54.683605Z",
"structure_string": "In2 H2\n1.0\n1.715432 -2.971216 0.000000\n1.715432 2.971216 0.000000\n0.000000 0.000000 6.744506\nIn H\n2 2\ndirect\n0.666667 0.333333 0.843576 In\n0.333333 0.666667 0.343576 In\n0.666667 0.333333 0.531424 H\n0.333333 0.666667 0.031424 H\n",
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"elements": [
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],
"chemical_system": "H-In",
"density": 5.594960866758251,
"density_atomic": 0.05817978580265111,
"volume": 68.75240162568164,
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"formula_full": "In2 H2",
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"updated_at": "2021-11-28T01:34:58.836000Z",
"spacegroup": 186
},
{
"id": "mp-1349136",
"created_at": "2022-09-04T14:40:56.292169Z",
"structure_string": "Rb3 Mn16 O32\n1.0\n8.387870 0.000000 0.000000\n-2.355794 8.053160 0.000000\n-2.097725 -4.709431 8.879707\nRb Mn O\n3 16 32\ndirect\n0.999666 0.794828 0.205495 Rb\n0.000334 0.205172 0.794505 Rb\n0.000000 0.500000 0.500000 Rb\n0.513204 0.182623 0.001316 Mn\n0.512567 0.932697 0.251747 Mn\n0.815846 0.626111 0.886547 Mn\n0.184154 0.373889 0.113453 Mn\n0.183539 0.123680 0.364346 Mn\n0.183587 0.872112 0.613694 Mn\n0.486796 0.817377 0.998684 Mn\n0.485451 0.567476 0.248905 Mn\n0.514549 0.432524 0.751095 Mn\n0.512053 0.681977 0.502075 Mn\n0.816052 0.376731 0.136848 Mn\n0.816461 0.876320 0.635654 Mn\n0.816413 0.127888 0.386306 Mn\n0.183948 0.623269 0.863152 Mn\n0.487947 0.318023 0.497925 Mn\n0.487433 0.067303 0.748253 Mn\n0.635610 0.018306 0.031213 O\n0.708951 0.373808 0.000026 O\n0.376799 0.324427 0.968408 O\n0.373271 0.821964 0.469038 O\n0.373616 0.072994 0.218749 O\n0.623201 0.675573 0.031592 O\n0.049199 0.122570 0.242738 O\n0.049418 0.869820 0.490307 O\n0.050273 0.617252 0.741777 O\n0.049314 0.370177 0.994078 O\n0.291274 0.124521 0.500926 O\n0.290799 0.375504 0.250940 O\n0.291049 0.626192 0.999974 O\n0.640787 0.271238 0.779187 O\n0.640290 0.522446 0.527479 O\n0.634445 0.769061 0.280434 O\n0.364390 0.981694 0.968787 O\n0.359710 0.477554 0.472521 O\n0.359213 0.728762 0.220813 O\n0.708726 0.875479 0.499074 O\n0.709201 0.624496 0.749060 O\n0.706942 0.125774 0.251263 O\n0.950582 0.130180 0.509693 O\n0.950801 0.877430 0.757262 O\n0.949727 0.382748 0.258223 O\n0.950686 0.629823 0.005922 O\n0.374160 0.571294 0.719260 O\n0.625840 0.428706 0.280740 O\n0.626384 0.927006 0.781251 O\n0.626729 0.178036 0.530962 O\n0.293058 0.874226 0.748737 O\n0.365555 0.230939 0.719566 O\n",
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"volume": 599.8140776067594,
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"formula_full": "Rb3 Mn16 O32",
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{
"id": "mp-1224918",
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"structure_string": "Gd2 Ho2 Al12\n1.0\n3.055666 -5.292568 0.000000\n3.055666 5.292568 0.000000\n0.000000 0.000000 9.638867\nGd Ho Al\n2 2 12\ndirect\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.815419 0.630837 0.750000 Al\n0.369163 0.184581 0.750000 Al\n0.815419 0.184581 0.750000 Al\n0.184581 0.369163 0.250000 Al\n0.630837 0.815419 0.250000 Al\n0.184581 0.815419 0.250000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n",
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],
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{
"id": "mp-1518306",
"created_at": "2022-09-04T14:40:54.609775Z",
"structure_string": "Na1 Sr1 Dy1 Fe1 O6\n1.0\n0.000000 -4.061984 -4.061984\n4.061984 -0.000000 -4.061984\n4.061984 -4.061984 0.000000\nNa Sr Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.729752 0.270248 0.270248 O\n0.270248 0.729752 0.729752 O\n0.729752 0.270248 0.729752 O\n0.270248 0.729752 0.270248 O\n0.729752 0.729752 0.270248 O\n0.270248 0.270248 0.729752 O\n",
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{
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"structure_string": "Li4 Bi4 P8 O28\n1.0\n10.364101 0.000000 0.000000\n0.000000 7.570688 0.000000\n0.000000 0.094167 8.069733\nLi Bi P O\n4 4 8 28\ndirect\n0.603259 0.308001 0.966951 Li\n0.896741 0.808001 0.966951 Li\n0.103259 0.191999 0.033049 Li\n0.396741 0.691999 0.033049 Li\n0.354293 0.387875 0.633749 Bi\n0.145707 0.887875 0.633749 Bi\n0.854293 0.112125 0.366251 Bi\n0.645707 0.612125 0.366251 Bi\n0.406078 0.018030 0.798159 P\n0.093922 0.518030 0.798159 P\n0.960634 0.196089 0.701933 P\n0.539366 0.696089 0.701933 P\n0.460634 0.303911 0.298067 P\n0.039366 0.803911 0.298067 P\n0.906078 0.481970 0.201841 P\n0.593922 0.981970 0.201841 P\n0.185837 0.406621 0.903846 O\n0.314163 0.906621 0.903846 O\n0.459355 0.192042 0.860406 O\n0.040645 0.692042 0.860406 O\n0.022900 0.077908 0.836684 O\n0.477100 0.577908 0.836684 O\n0.967368 0.399115 0.757469 O\n0.532632 0.899115 0.757469 O\n0.821007 0.156696 0.657605 O\n0.678993 0.656696 0.657605 O\n0.336117 0.062238 0.628891 O\n0.163883 0.562238 0.628891 O\n0.045546 0.172361 0.541193 O\n0.454454 0.672361 0.541193 O\n0.545546 0.327639 0.458807 O\n0.954454 0.827639 0.458807 O\n0.836117 0.437762 0.371109 O\n0.663883 0.937762 0.371109 O\n0.321007 0.343304 0.342395 O\n0.178993 0.843304 0.342395 O\n0.467368 0.100885 0.242531 O\n0.032632 0.600885 0.242531 O\n0.522900 0.422092 0.163316 O\n0.977100 0.922092 0.163316 O\n0.959355 0.307958 0.139594 O\n0.540645 0.807958 0.139594 O\n0.685837 0.093379 0.096154 O\n0.814163 0.593379 0.096154 O\n",
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],
"chemical_system": "Bi-Li-O-P",
"density": 4.089751108572263,
"density_atomic": 0.0694906742664654,
"volume": 633.1784871057639,
"volume_molar": 8.666113580806263,
"formula_full": "Li4 Bi4 P8 O28",
"formula_reduced": "LiBiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -313.49062796,
"energy_per_atom": -7.124786999090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.25462796,
"band_gap": 4.168,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.333000Z",
"spacegroup": 14
},
{
"id": "mp-764280",
"created_at": "2022-09-04T14:40:54.644429Z",
"structure_string": "Li4 Mn2 F8\n1.0\n3.146997 0.000000 0.000000\n0.000000 5.049705 0.000000\n0.000000 0.000000 10.098761\nLi Mn F\n4 2 8\ndirect\n0.500000 0.970332 0.291197 Li\n0.500000 0.529668 0.791197 Li\n0.500000 0.470332 0.208803 Li\n0.500000 0.029668 0.708803 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.756929 0.826914 F\n0.000000 0.256929 0.673086 F\n0.500000 0.781684 0.098164 F\n0.500000 0.281684 0.401836 F\n0.500000 0.718316 0.598164 F\n0.500000 0.218316 0.901836 F\n0.000000 0.743071 0.326914 F\n0.000000 0.243071 0.173086 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9968029373437663,
"density_atomic": 0.08723637382931733,
"volume": 160.4835160548025,
"volume_molar": 6.903245166726718,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.79292690999999,
"energy_per_atom": -5.985209064999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.76092691,
"band_gap": 4.0203,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0007328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.172000Z",
"spacegroup": 55
}
]
}