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{
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{
"id": "mp-1184675",
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{
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"formula_full": "Na1 Mg14 Mn1",
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},
{
"id": "mp-1079159",
"created_at": "2022-09-04T14:48:12.845521Z",
"structure_string": "Ta4 O6\n1.0\n1.418943 5.960737 0.000000\n-1.418943 5.960737 0.000000\n0.000000 3.069180 6.947964\nTa O\n4 6\ndirect\n0.164007 0.164007 0.155498 Ta\n0.835993 0.835993 0.844502 Ta\n0.340318 0.340318 0.357192 Ta\n0.659682 0.659682 0.642808 Ta\n0.138285 0.138285 0.444590 O\n0.861715 0.861715 0.555410 O\n0.186752 0.186752 0.846495 O\n0.813248 0.813248 0.153505 O\n0.473453 0.473453 0.792178 O\n0.526547 0.526547 0.207822 O\n",
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"formula_full": "Ta4 O6",
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"updated_at": "2021-11-28T01:38:39.153000Z",
"spacegroup": 12
},
{
"id": "mp-1210242",
"created_at": "2022-09-04T14:48:12.855085Z",
"structure_string": "Na10 Tb2 O12\n1.0\n5.173574 3.003238 0.000000\n-5.173574 3.003238 0.000000\n0.000000 2.020351 11.007199\nNa Tb O\n10 2 12\ndirect\n0.584168 0.415832 0.750000 Na\n0.415832 0.584168 0.250000 Na\n0.251710 0.748290 0.750000 Na\n0.748290 0.251710 0.250000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.643479 0.821352 0.500716 Na\n0.356521 0.178648 0.499284 Na\n0.178648 0.356521 0.999284 Na\n0.821352 0.643479 0.000716 Na\n0.916043 0.083957 0.750000 Tb\n0.083957 0.916043 0.250000 Tb\n0.647479 0.122483 0.630763 O\n0.352521 0.877517 0.369237 O\n0.877517 0.352521 0.869237 O\n0.122483 0.647479 0.130763 O\n0.570650 0.733558 0.868129 O\n0.429350 0.266442 0.131871 O\n0.266442 0.429350 0.631871 O\n0.733558 0.570650 0.368129 O\n0.814106 0.956671 0.133038 O\n0.185894 0.043329 0.866962 O\n0.043329 0.185894 0.366962 O\n0.956671 0.814106 0.633038 O\n",
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"volume": 342.0481372685856,
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"formula_full": "Na10 Tb2 O12",
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"spacegroup": 15
},
{
"id": "mp-546757",
"created_at": "2022-09-04T14:48:13.110865Z",
"structure_string": "Sn3 P1 O4 F3\n1.0\n3.848697 -6.084911 0.000000\n3.848697 6.084911 0.000000\n-5.771739 0.000000 4.304142\nSn P O F\n3 1 4 3\ndirect\n0.723318 0.371590 0.372526 Sn\n0.371590 0.372526 0.723318 Sn\n0.372526 0.723318 0.371590 Sn\n0.991407 0.991407 0.991407 P\n0.325381 0.325381 0.325381 O\n0.035647 0.824596 0.824829 O\n0.824829 0.035647 0.824596 O\n0.824596 0.824829 0.035647 O\n0.175493 0.638857 0.515358 F\n0.638857 0.515358 0.175493 F\n0.515358 0.175493 0.638857 F\n",
"nsites": 11,
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"elements": [
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"F"
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"chemical_system": "F-O-P-Sn",
"density": 4.185148028632289,
"density_atomic": 0.05456424455910845,
"volume": 201.59721973395784,
"volume_molar": 11.03678940056858,
"formula_full": "Sn3 P1 O4 F3",
"formula_reduced": "Sn3PO4F3",
"formula_anonymous": "AB3C3D4",
"energy": -69.51075456,
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"updated_at": "2021-11-28T01:38:36.425000Z",
"spacegroup": 146
},
{
"id": "mp-753222",
"created_at": "2022-09-04T14:48:13.151764Z",
"structure_string": "Fe4 Co2 O8\n1.0\n-4.281646 -4.281646 0.000000\n-4.281646 0.000000 -4.281646\n0.000000 -4.281646 -4.281646\nFe Co O\n4 2 8\ndirect\n0.875000 0.375000 0.375000 Fe\n0.375000 0.875000 0.375000 Fe\n0.375000 0.375000 0.875000 Fe\n0.375000 0.375000 0.375000 Fe\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.593320 0.135560 0.135560 O\n0.135560 0.593320 0.135560 O\n0.135560 0.135560 0.593320 O\n0.135560 0.135560 0.135560 O\n0.156680 0.614440 0.614440 O\n0.614440 0.156680 0.614440 O\n0.614440 0.614440 0.156680 O\n0.614440 0.614440 0.614440 O\n",
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"elements": [
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],
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"density": 4.963446288997631,
"density_atomic": 0.08917965073028179,
"volume": 156.98648610255398,
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"formula_full": "Fe4 Co2 O8",
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"spacegroup": 227
},
{
"id": "mp-1180703",
"created_at": "2022-09-04T14:48:13.154535Z",
"structure_string": "Mg4 Si4 O12\n1.0\n6.205360 1.310409 3.058196\n2.788376 6.536102 3.129367\n1.670575 2.191272 7.259208\nMg Si O\n4 4 12\ndirect\n0.750000 0.770496 0.229504 Mg\n0.750000 0.250710 0.749290 Mg\n0.250000 0.229504 0.770496 Mg\n0.250000 0.749290 0.250710 Mg\n0.692179 0.790447 0.685381 Si\n0.807821 0.314619 0.209553 Si\n0.192179 0.685381 0.790447 Si\n0.307821 0.209553 0.314619 Si\n0.640695 0.116059 0.506305 O\n0.372992 0.443778 0.734363 O\n0.872992 0.734363 0.443778 O\n0.127008 0.265637 0.556222 O\n0.386863 0.831742 0.895243 O\n0.613137 0.168258 0.104757 O\n0.359305 0.883941 0.493695 O\n0.886863 0.895243 0.831742 O\n0.113137 0.104757 0.168258 O\n0.627008 0.556222 0.265637 O\n0.140695 0.506305 0.116059 O\n0.859305 0.493695 0.883941 O\n",
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"formula_full": "Mg4 Si4 O12",
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{
"id": "mp-1213172",
"created_at": "2022-09-04T14:48:12.824938Z",
"structure_string": "Cs2 Tm2 Mo4 O16\n1.0\n5.073854 0.000000 0.000000\n0.000000 8.061053 0.000000\n0.000000 0.000000 9.599453\nCs Tm Mo O\n2 2 4 16\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.000000 0.250000 0.000000 Tm\n0.000000 0.750000 0.000000 Tm\n0.521867 0.000000 0.193639 Mo\n0.478133 0.000000 0.806361 Mo\n0.478133 0.500000 0.193639 Mo\n0.521867 0.500000 0.806361 Mo\n0.245386 0.000000 0.064489 O\n0.754614 0.000000 0.935511 O\n0.754614 0.500000 0.064489 O\n0.245386 0.500000 0.935511 O\n0.258254 0.323274 0.184489 O\n0.741746 0.676726 0.815511 O\n0.741746 0.323274 0.815511 O\n0.741746 0.176726 0.184489 O\n0.258254 0.676726 0.184489 O\n0.258254 0.823274 0.815511 O\n0.258254 0.176726 0.815511 O\n0.741746 0.823274 0.184489 O\n0.385361 0.000000 0.361325 O\n0.614639 0.000000 0.638675 O\n0.614639 0.500000 0.361325 O\n0.385361 0.500000 0.638675 O\n",
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{
"id": "mp-1176865",
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"structure_string": "Li14 V6 P16 O58\n1.0\n9.807903 0.000000 0.000000\n-4.868548 8.518023 0.000000\n-0.011572 -0.019532 13.885069\nLi V P O\n14 6 16 58\ndirect\n0.238382 0.896519 0.438195 Li\n0.098344 0.334803 0.433730 Li\n0.321164 0.662129 0.116009 Li\n0.233109 0.322281 0.939819 Li\n0.674361 0.906549 0.939258 Li\n0.333779 0.237328 0.557991 Li\n0.665692 0.764472 0.435046 Li\n0.342778 0.104160 0.060507 Li\n0.765426 0.663175 0.065152 Li\n0.902565 0.664083 0.559720 Li\n0.764887 0.098605 0.558131 Li\n0.897742 0.233019 0.063246 Li\n0.019258 0.964135 0.997053 Li\n0.005502 0.999811 0.489828 Li\n0.438852 0.439060 0.749441 V\n0.565368 0.564771 0.251273 V\n0.435906 0.001273 0.250691 V\n0.563836 0.000624 0.750452 V\n0.001190 0.566219 0.752438 V\n0.999106 0.437287 0.250305 V\n0.089618 0.782126 0.157991 P\n0.225096 0.913447 0.659700 P\n0.086569 0.312460 0.656595 P\n0.334469 0.665549 0.870499 P\n0.334967 0.671222 0.373671 P\n0.224967 0.315619 0.156032 P\n0.311740 0.224616 0.343509 P\n0.683971 0.910147 0.155838 P\n0.312779 0.088867 0.845279 P\n0.686282 0.775402 0.657233 P\n0.775021 0.687380 0.841851 P\n0.668843 0.336494 0.630650 P\n0.663385 0.328367 0.125764 P\n0.916370 0.690385 0.346541 P\n0.774468 0.085615 0.343046 P\n0.912905 0.225948 0.842163 P\n0.003844 0.781512 0.437334 O\n0.082120 0.746321 0.658749 O\n0.225015 0.009555 0.935602 O\n0.256517 0.926657 0.154832 O\n0.104063 0.632970 0.162466 O\n0.192755 0.668647 0.824011 O\n0.086183 0.467858 0.670663 O\n0.998537 0.220384 0.931470 O\n0.075580 0.328528 0.153947 O\n0.324988 0.814124 0.324652 O\n0.380227 0.910410 0.672700 O\n0.192557 0.515921 0.335039 O\n0.332055 0.656515 0.978481 O\n0.332253 0.689052 0.480836 O\n0.331109 0.512549 0.829155 O\n0.518663 0.892900 0.168929 O\n0.489382 0.811041 0.833825 O\n0.253978 0.336866 0.655957 O\n0.207682 0.208785 0.249018 O\n0.214300 0.215756 0.432213 O\n0.233476 0.228207 0.067689 O\n0.368275 0.481150 0.167681 O\n0.490244 0.682199 0.336638 O\n0.337261 0.256310 0.839901 O\n0.528452 0.623441 0.668615 O\n0.662963 0.920541 0.658054 O\n0.203904 0.999008 0.752433 O\n0.226017 0.002578 0.570195 O\n0.777946 0.995951 0.432253 O\n0.329399 0.076898 0.343825 O\n0.467860 0.375337 0.336161 O\n0.667893 0.747212 0.153212 O\n0.513975 0.329742 0.671967 O\n0.620288 0.531557 0.831504 O\n0.780640 0.777580 0.931843 O\n0.776506 0.776847 0.568433 O\n0.794169 0.798108 0.750408 O\n0.753441 0.675573 0.343729 O\n0.513909 0.183236 0.176220 O\n0.467592 0.087532 0.830780 O\n0.670382 0.481755 0.162230 O\n0.639625 0.304797 0.019017 O\n0.666960 0.337148 0.523161 O\n0.811994 0.489985 0.671469 O\n0.619364 0.087172 0.333831 O\n0.675192 0.189785 0.670857 O\n0.915570 0.659927 0.836068 O\n0.014160 0.800947 0.257265 O\n0.989913 0.788970 0.077412 O\n0.908088 0.532132 0.335779 O\n0.809898 0.322815 0.162996 O\n0.908493 0.378300 0.831530 O\n0.744934 0.080260 0.838958 O\n0.766304 0.003216 0.066273 O\n0.791055 0.998065 0.248383 O\n0.919018 0.249313 0.343728 O\n0.997772 0.223259 0.567304 O\n0.001020 0.204215 0.749726 O\n",
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{
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{
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"formula_full": "Ba68 Al12 O28",
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},
{
"id": "mp-1225758",
"created_at": "2022-09-04T14:48:12.832148Z",
"structure_string": "Cu3 N1\n1.0\n-1.429689 1.894912 4.086702\n1.429689 -1.894912 4.086702\n1.429689 1.894912 -4.086702\nCu N\n3 1\ndirect\n0.679072 0.679072 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.320928 0.320928 0.000000 Cu\n0.500000 0.000000 0.500000 N\n",
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]
}