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{
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{
"id": "mp-763100",
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"structure_string": "Li4 Mn4 F16\n1.0\n5.297891 0.000000 0.000000\n0.000000 6.977042 0.000000\n0.000000 0.000000 8.829945\nLi Mn F\n4 4 16\ndirect\n0.185902 0.750000 0.250000 Li\n0.314098 0.750000 0.750000 Li\n0.685902 0.250000 0.250000 Li\n0.814098 0.250000 0.750000 Li\n0.250000 0.130197 0.000000 Mn\n0.250000 0.369803 0.500000 Mn\n0.750000 0.869803 0.000000 Mn\n0.750000 0.630197 0.500000 Mn\n0.066724 0.312402 0.898846 F\n0.066724 0.187598 0.601154 F\n0.103391 0.932657 0.871417 F\n0.103391 0.567343 0.628583 F\n0.396609 0.932657 0.128583 F\n0.396609 0.567343 0.371417 F\n0.433276 0.187598 0.398846 F\n0.433276 0.312402 0.101154 F\n0.566724 0.812402 0.601154 F\n0.566724 0.687598 0.898846 F\n0.603391 0.067343 0.871417 F\n0.603391 0.432657 0.628583 F\n0.896609 0.067343 0.128583 F\n0.896609 0.432657 0.371417 F\n0.933276 0.812402 0.398846 F\n0.933276 0.687598 0.101154 F\n",
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{
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"structure_string": "Cd1 Br2\n1.0\n6.953715 -2.038673 0.000000\n6.953715 2.038673 0.000000\n6.356022 0.000000 3.480133\nCd Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.742852 0.742852 0.742852 Br\n0.257148 0.257148 0.257148 Br\n",
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"spacegroup": 166
},
{
"id": "mp-1193964",
"created_at": "2022-09-04T14:42:22.360755Z",
"structure_string": "Ca4 Mg2 C6 O18\n1.0\n2.455313 -4.252727 0.000000\n2.455313 4.252727 0.000000\n0.000000 0.000000 16.746260\nCa Mg C O\n4 2 6 18\ndirect\n0.000000 0.000000 0.497953 Ca\n0.000000 0.000000 0.997953 Ca\n0.333333 0.666667 0.316810 Ca\n0.666667 0.333333 0.816810 Ca\n0.666667 0.333333 0.158290 Mg\n0.333333 0.666667 0.658290 Mg\n0.666667 0.333333 0.405766 C\n0.333333 0.666667 0.905766 C\n0.000000 0.000000 0.231728 C\n0.000000 0.000000 0.731728 C\n0.333333 0.666667 0.085683 C\n0.666667 0.333333 0.585683 C\n0.668941 0.070081 0.406074 O\n0.401140 0.331059 0.406074 O\n0.929919 0.598860 0.406074 O\n0.598860 0.929919 0.906074 O\n0.070081 0.668941 0.906074 O\n0.331059 0.401140 0.906074 O\n0.282164 0.039601 0.232783 O\n0.757437 0.717836 0.232783 O\n0.960399 0.242563 0.232783 O\n0.242563 0.960399 0.732783 O\n0.039601 0.282164 0.732783 O\n0.717836 0.757437 0.732783 O\n0.051288 0.627441 0.084290 O\n0.576153 0.948712 0.084290 O\n0.372559 0.423847 0.084290 O\n0.423847 0.372559 0.584290 O\n0.627441 0.051288 0.584290 O\n0.948712 0.576153 0.584290 O\n",
"nsites": 30,
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"elements": [
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"Mg",
"C",
"O"
],
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"density": 2.7015959350507766,
"density_atomic": 0.08578257163565567,
"volume": 349.72138778281214,
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"formula_full": "Ca4 Mg2 C6 O18",
"formula_reduced": "Ca2Mg(CO3)3",
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"energy": -233.62207148,
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"spacegroup": 159
},
{
"id": "mp-1080725",
"created_at": "2022-09-04T14:42:22.377336Z",
"structure_string": "Sn2 H8\n1.0\n1.976078 -3.422668 0.000000\n1.976078 3.422668 0.000000\n0.000000 0.000000 6.499250\nSn H\n2 8\ndirect\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n0.000000 0.000000 0.561722 H\n0.000000 0.000000 0.438278 H\n0.000000 0.000000 0.061722 H\n0.000000 0.000000 0.938278 H\n0.333333 0.666667 0.935679 H\n0.666667 0.333333 0.064321 H\n0.666667 0.333333 0.435679 H\n0.333333 0.666667 0.564321 H\n",
"nsites": 10,
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"elements": [
"Sn",
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],
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"density": 4.636703693622052,
"density_atomic": 0.11374646377505696,
"volume": 87.91482098094784,
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"formula_full": "Sn2 H8",
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"spacegroup": 194
},
{
"id": "mp-776627",
"created_at": "2022-09-04T14:42:22.388348Z",
"structure_string": "Li18 Fe6 F36\n1.0\n4.397095 7.359237 0.000000\n-4.397095 7.359237 0.000000\n0.000000 0.840478 10.224256\nLi Fe F\n18 6 36\ndirect\n0.941201 0.654890 0.932110 Li\n0.654890 0.941201 0.432110 Li\n0.454617 0.880135 0.949487 Li\n0.880135 0.454617 0.449487 Li\n0.994378 0.286544 0.730599 Li\n0.286544 0.994378 0.230599 Li\n0.673328 0.372947 0.961517 Li\n0.372947 0.673328 0.461517 Li\n0.190363 0.809637 0.750000 Li\n0.809637 0.190363 0.250000 Li\n0.627053 0.326672 0.538483 Li\n0.326672 0.627053 0.038483 Li\n0.713456 0.005622 0.769401 Li\n0.005622 0.713456 0.269401 Li\n0.119865 0.545383 0.550513 Li\n0.545383 0.119865 0.050513 Li\n0.345110 0.058799 0.567890 Li\n0.058799 0.345110 0.067890 Li\n0.659983 0.665227 0.704535 Fe\n0.665227 0.659983 0.204535 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.334773 0.340017 0.795465 Fe\n0.340017 0.334773 0.295465 Fe\n0.934521 0.921882 0.666459 F\n0.921882 0.934521 0.166459 F\n0.734318 0.773505 0.836518 F\n0.584613 0.893765 0.606245 F\n0.773505 0.734318 0.336518 F\n0.891748 0.568958 0.609862 F\n0.893765 0.584613 0.106245 F\n0.568958 0.891748 0.109862 F\n0.761593 0.440823 0.806363 F\n0.433748 0.755058 0.804760 F\n0.440823 0.761593 0.306363 F\n0.755058 0.433748 0.304760 F\n0.585847 0.569754 0.566755 F\n0.913663 0.240359 0.563345 F\n0.239939 0.905758 0.566391 F\n0.569754 0.585847 0.066755 F\n0.240359 0.913663 0.063345 F\n0.905758 0.239939 0.066391 F\n0.094242 0.760061 0.933609 F\n0.759641 0.086337 0.936655 F\n0.430246 0.414153 0.933245 F\n0.760061 0.094242 0.433609 F\n0.086337 0.759641 0.436655 F\n0.414153 0.430246 0.433245 F\n0.244942 0.566252 0.695240 F\n0.559177 0.238407 0.693637 F\n0.566252 0.244942 0.195240 F\n0.238407 0.559177 0.193637 F\n0.431042 0.108252 0.890138 F\n0.106235 0.415387 0.893755 F\n0.108252 0.431042 0.390138 F\n0.226495 0.265682 0.663482 F\n0.415387 0.106235 0.393755 F\n0.265682 0.226495 0.163482 F\n0.078118 0.065479 0.833541 F\n0.065479 0.078118 0.333541 F\n",
"nsites": 60,
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"elements": [
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],
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"volume": 661.6988026425777,
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"formula_full": "Li18 Fe6 F36",
"formula_reduced": "Li3FeF6",
"formula_anonymous": "AB3C6",
"energy": -333.11120933,
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"updated_at": "2021-11-28T01:35:45.723000Z",
"spacegroup": 15
},
{
"id": "mp-1245324",
"created_at": "2022-09-04T14:42:22.611268Z",
"structure_string": "Ti50 O50\n1.0\n10.387426 -0.004438 0.024798\n-0.001514 10.600087 -0.223730\n0.017998 -0.221963 11.082078\nTi O\n50 50\ndirect\n0.613918 0.315525 0.178085 Ti\n0.465704 0.954830 0.360017 Ti\n0.703759 0.102724 0.306879 Ti\n0.052588 0.901960 0.068608 Ti\n0.312270 0.868328 0.138938 Ti\n0.431376 0.375487 0.014461 Ti\n0.826498 0.625123 0.096949 Ti\n0.066991 0.174172 0.176726 Ti\n0.104595 0.929705 0.326753 Ti\n0.277378 0.170242 0.750572 Ti\n0.963230 0.948589 0.793239 Ti\n0.379503 0.879809 0.867752 Ti\n0.187562 0.927695 0.658697 Ti\n0.938163 0.867499 0.540686 Ti\n0.273756 0.382112 0.232772 Ti\n0.095553 0.337705 0.659170 Ti\n0.618202 0.751857 0.419084 Ti\n0.740654 0.845699 0.964545 Ti\n0.158133 0.636499 0.652032 Ti\n0.272145 0.496572 0.837588 Ti\n0.757745 0.521094 0.316496 Ti\n0.541409 0.714613 0.191026 Ti\n0.755424 0.107433 0.815183 Ti\n0.030921 0.465123 0.358283 Ti\n0.125680 0.729852 0.871012 Ti\n0.626175 0.384008 0.810895 Ti\n0.914789 0.443034 0.821243 Ti\n0.295961 0.165517 0.040220 Ti\n0.655271 0.857699 0.717058 Ti\n0.448948 0.262139 0.511022 Ti\n0.561468 0.046463 0.101993 Ti\n0.506240 0.487328 0.367835 Ti\n0.576908 0.651593 0.863749 Ti\n0.869228 0.707677 0.777583 Ti\n0.099663 0.412848 0.030266 Ti\n0.196639 0.149884 0.494338 Ti\n0.871926 0.546982 0.555789 Ti\n0.803647 0.349828 0.003404 Ti\n0.335078 0.703454 0.366064 Ti\n0.166312 0.642260 0.147954 Ti\n0.699520 0.324992 0.483797 Ti\n0.859264 0.847808 0.221881 Ti\n0.404405 0.752102 0.631987 Ti\n0.828588 0.103988 0.076022 Ti\n0.439105 0.014494 0.626502 Ti\n0.727231 0.042765 0.537882 Ti\n0.054008 0.191141 0.902907 Ti\n0.527143 0.519167 0.609966 Ti\n0.250494 0.461359 0.500395 Ti\n0.921804 0.199046 0.415769 Ti\n0.470821 0.648320 0.481283 O\n0.097670 0.319945 0.471966 O\n0.658620 0.936023 0.390107 O\n0.682891 0.525238 0.491326 O\n0.082030 0.109922 0.345384 O\n0.074143 0.368344 0.203806 O\n0.501392 0.893762 0.187301 O\n0.990808 0.719853 0.138910 O\n0.255937 0.201304 0.207344 O\n0.126226 0.072399 0.028061 O\n0.737245 0.700923 0.262360 O\n0.679551 0.046432 0.963647 O\n0.876581 0.170911 0.239887 O\n0.459269 0.500522 0.884903 O\n0.861268 0.386112 0.407573 O\n0.391291 0.998860 0.017279 O\n0.829500 0.724678 0.605781 O\n0.823978 0.199305 0.563577 O\n0.562475 0.844849 0.882089 O\n0.731588 0.969928 0.167564 O\n0.651660 0.686186 0.031959 O\n0.600581 0.158744 0.462373 O\n0.017426 0.600280 0.774347 O\n0.932717 0.496474 0.003208 O\n0.607935 0.047915 0.704250 O\n0.055695 0.565421 0.511098 O\n0.911276 0.066242 0.921596 O\n0.197946 0.560193 0.314309 O\n0.479277 0.209101 0.098076 O\n0.362517 0.255768 0.887595 O\n0.836508 0.977870 0.667755 O\n0.180436 0.586877 0.974324 O\n0.227314 0.839258 0.981512 O\n0.749715 0.449949 0.156034 O\n0.948978 0.814726 0.918637 O\n0.567645 0.341860 0.644163 O\n0.341341 0.555750 0.659591 O\n0.286483 0.295442 0.611676 O\n0.287867 0.887169 0.321293 O\n0.126782 0.051326 0.782134 O\n0.353161 0.687130 0.168058 O\n0.256623 0.782754 0.749326 O\n0.112879 0.372803 0.843222 O\n0.453415 0.432827 0.195716 O\n0.958830 0.823653 0.371542 O\n0.575458 0.690572 0.690419 O\n0.099217 0.980703 0.518358 O\n0.620847 0.348258 0.981326 O\n0.372818 0.083333 0.466821 O\n0.922329 0.405838 0.649377 O\n",
"nsites": 100,
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"spacegroup": 1
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{
"id": "mp-1245752",
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"structure_string": "Na12 Os2 N8\n1.0\n7.674861 0.000000 0.000000\n0.000000 7.674861 0.000000\n0.000000 0.000000 6.067620\nNa Os N\n12 2 8\ndirect\n0.000000 0.500000 0.701946 Na\n0.500000 0.000000 0.798054 Na\n0.500000 0.000000 0.298054 Na\n0.000000 0.500000 0.201946 Na\n0.207851 0.207851 0.500000 Na\n0.792149 0.792149 0.500000 Na\n0.707851 0.707851 0.000000 Na\n0.292149 0.292149 0.000000 Na\n0.792149 0.207851 0.500000 Na\n0.207851 0.792149 0.500000 Na\n0.292149 0.707851 0.000000 Na\n0.707851 0.292149 0.000000 Na\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.295966 0.500000 0.333619 N\n0.704034 0.500000 0.333619 N\n0.795966 0.000000 0.166381 N\n0.204034 0.000000 0.166381 N\n0.500000 0.295966 0.666381 N\n0.500000 0.704034 0.666381 N\n0.000000 0.795966 0.833619 N\n0.000000 0.204034 0.833619 N\n",
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{
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"structure_string": "Mg14 Sn1 B1\n1.0\n6.311836 -0.161416 0.000000\n-3.295708 5.708333 0.000000\n0.000000 0.000000 9.945387\nMg Sn B\n14 1 1\ndirect\n0.181095 0.340547 0.625000 Mg\n0.176939 0.838469 0.625000 Mg\n0.726465 0.367715 0.125000 Mg\n0.668730 0.338099 0.625000 Mg\n0.726465 0.858749 0.125000 Mg\n0.668730 0.830630 0.625000 Mg\n0.316354 0.135352 0.346474 Mg\n0.316354 0.135352 0.903526 Mg\n0.316354 0.681004 0.346474 Mg\n0.316354 0.681004 0.903526 Mg\n0.828883 0.164442 0.379835 Mg\n0.828883 0.164442 0.870165 Mg\n0.829451 0.664726 0.368522 Mg\n0.829451 0.664726 0.881478 Mg\n0.182426 0.341212 0.125000 Sn\n0.087063 0.793531 0.125000 B\n",
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