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{
"id": "mp-1029075",
"created_at": "2022-09-04T14:42:07.360591Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.750224 -3.031476 0.000000\n1.750224 3.031476 0.000000\n0.000000 0.000000 39.630053\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328265 Te\n0.000000 0.000000 0.703733 Te\n0.333333 0.666667 0.423190 Te\n0.333333 0.666667 0.516152 Te\n0.000000 0.000000 0.235297 Te\n0.000000 0.000000 0.611334 Te\n0.000000 0.000000 0.093912 Mo\n0.333333 0.666667 0.657549 Mo\n0.000000 0.000000 0.469661 W\n0.333333 0.666667 0.281770 W\n0.333333 0.666667 0.053112 Se\n0.333333 0.666667 0.134771 Se\n",
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{
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{
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"created_at": "2022-09-04T14:45:31.416237Z",
"structure_string": "Ca2 Ga4 Ni2\n1.0\n2.039221 -5.189782 0.000000\n2.039221 5.189782 0.000000\n0.000000 0.000000 6.981704\nCa Ga Ni\n2 4 2\ndirect\n0.556785 0.443215 0.750000 Ca\n0.443215 0.556785 0.250000 Ca\n0.837469 0.162531 0.943675 Ga\n0.162531 0.837469 0.056325 Ga\n0.837469 0.162531 0.556325 Ga\n0.162531 0.837469 0.443675 Ga\n0.717518 0.282482 0.250000 Ni\n0.282482 0.717518 0.750000 Ni\n",
"nsites": 8,
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"density": 5.353622384465405,
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"formula_full": "Ca2 Ga4 Ni2",
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},
{
"id": "mp-554056",
"created_at": "2022-09-04T14:39:18.214608Z",
"structure_string": "Ca8 B20 Br4 O36\n1.0\n6.337878 0.000000 0.000000\n0.000000 11.381441 0.000000\n0.000000 0.000000 11.526935\nCa B Br O\n8 20 4 36\ndirect\n0.792499 0.037596 0.752960 Ca\n0.292499 0.462404 0.252960 Ca\n0.460404 0.245195 0.534007 Ca\n0.960404 0.254805 0.034007 Ca\n0.460404 0.754805 0.465993 Ca\n0.792499 0.962404 0.247040 Ca\n0.960404 0.745195 0.965993 Ca\n0.292499 0.537596 0.747040 Ca\n0.599457 0.320727 0.774400 B\n0.334223 0.013217 0.235556 B\n0.998748 0.751612 0.527033 B\n0.099457 0.179273 0.274400 B\n0.099457 0.820727 0.725600 B\n0.958261 0.720550 0.305861 B\n0.958261 0.279450 0.694139 B\n0.998748 0.248388 0.472967 B\n0.834223 0.513217 0.264444 B\n0.834223 0.486783 0.735556 B\n0.458261 0.779450 0.805861 B\n0.772333 0.708990 0.693325 B\n0.772333 0.291010 0.306675 B\n0.272333 0.791010 0.193325 B\n0.272333 0.208990 0.806675 B\n0.458261 0.220550 0.194139 B\n0.599457 0.679273 0.225600 B\n0.334223 0.986783 0.764444 B\n0.498748 0.748388 0.027033 B\n0.498748 0.251612 0.972967 B\n0.877166 0.000000 0.000000 Br\n0.377166 0.500000 0.500000 Br\n0.138713 0.500000 0.000000 Br\n0.638713 0.000000 0.500000 Br\n0.800655 0.718870 0.563033 O\n0.046472 0.206006 0.787481 O\n0.377340 0.307589 0.748085 O\n0.046472 0.793994 0.212519 O\n0.654970 0.283105 0.894566 O\n0.135169 0.049770 0.263944 O\n0.228995 0.245296 0.188647 O\n0.892561 0.397654 0.266878 O\n0.493761 0.907798 0.786130 O\n0.546472 0.293994 0.287481 O\n0.565964 0.744785 0.914534 O\n0.377340 0.692411 0.251915 O\n0.300655 0.218870 0.936967 O\n0.993761 0.592202 0.286130 O\n0.565964 0.255215 0.085466 O\n0.728995 0.745296 0.311353 O\n0.635169 0.549770 0.236056 O\n0.993761 0.407798 0.713870 O\n0.065964 0.244785 0.585466 O\n0.065964 0.755215 0.414534 O\n0.728995 0.254704 0.688647 O\n0.654970 0.716895 0.105434 O\n0.154970 0.783105 0.605434 O\n0.877340 0.192411 0.248085 O\n0.546472 0.706006 0.712519 O\n0.877340 0.807589 0.751915 O\n0.892561 0.602346 0.733122 O\n0.228995 0.754704 0.811353 O\n0.493761 0.092202 0.213870 O\n0.300655 0.781130 0.063033 O\n0.392561 0.102346 0.766878 O\n0.635169 0.450230 0.763944 O\n0.800655 0.281130 0.436967 O\n0.135169 0.950230 0.736056 O\n0.392561 0.897654 0.233122 O\n0.154970 0.216895 0.394566 O\n",
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"elements": [
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"chemical_system": "B-Br-Ca-O",
"density": 2.8606852824226094,
"density_atomic": 0.08178128723579785,
"volume": 831.4860562653823,
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"formula_full": "Ca8 B20 Br4 O36",
"formula_reduced": "Ca2B5BrO9",
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"energy": -538.81012522,
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"updated_at": "2021-11-28T01:34:41.928000Z",
"spacegroup": 34
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{
"id": "mp-1207325",
"created_at": "2022-09-04T14:43:18.321111Z",
"structure_string": "Yb2 S2 Br2\n1.0\n10.886035 0.000000 0.000000\n0.000000 13.595534 0.000000\n0.000000 0.000000 19.805232\nYb S Br\n2 2 2\ndirect\n0.500000 0.500000 0.174426 Yb\n0.500000 0.500000 0.825574 Yb\n0.500000 0.500000 0.051259 S\n0.500000 0.500000 0.948741 S\n0.500000 0.500000 0.693438 Br\n0.500000 0.500000 0.306562 Br\n",
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"formula_full": "Yb2 S2 Br2",
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{
"id": "mp-1217073",
"created_at": "2022-09-04T14:47:23.526267Z",
"structure_string": "Ti3 S2\n1.0\n3.596642 -2.713114 0.000000\n3.596642 2.713114 0.000000\n1.550015 0.000000 4.230163\nTi S\n3 2\ndirect\n0.000000 0.335655 0.664345 Ti\n0.335655 0.664345 0.000000 Ti\n0.664345 0.000000 0.335655 Ti\n0.832161 0.832161 0.832161 S\n0.167839 0.167839 0.167839 S\n",
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{
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"structure_string": "Y8 Si12 Pd4\n1.0\n4.113289 -7.124425 0.000000\n4.113289 7.124425 0.000000\n0.000000 0.000000 7.918131\nY Si Pd\n8 12 4\ndirect\n0.511802 0.023604 0.250000 Y\n0.488198 0.976396 0.750000 Y\n0.976396 0.488198 0.250000 Y\n0.023604 0.511802 0.750000 Y\n0.511802 0.488198 0.250000 Y\n0.488198 0.511802 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.165590 0.331180 0.002302 Si\n0.834410 0.668820 0.997698 Si\n0.668820 0.834410 0.002302 Si\n0.834410 0.668820 0.502302 Si\n0.331180 0.165590 0.997698 Si\n0.165590 0.331180 0.497698 Si\n0.165590 0.834410 0.002302 Si\n0.331180 0.165590 0.502302 Si\n0.834410 0.165590 0.997698 Si\n0.668820 0.834410 0.497698 Si\n0.834410 0.165590 0.502302 Si\n0.165590 0.834410 0.497698 Si\n0.333333 0.666667 0.042230 Pd\n0.666667 0.333333 0.957770 Pd\n0.666667 0.333333 0.542230 Pd\n0.333333 0.666667 0.457770 Pd\n",
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{
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"structure_string": "Tb1 In1 Pt4\n1.0\n0.000000 3.829458 3.829458\n3.829458 0.000000 3.829458\n3.829458 3.829458 0.000000\nTb In Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 In\n0.624539 0.624539 0.126383 Pt\n0.624539 0.126383 0.624539 Pt\n0.126383 0.624539 0.624539 Pt\n0.624539 0.624539 0.624539 Pt\n",
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{
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"structure_string": "Ni2 Ge14 N20\n1.0\n6.915252 0.000000 0.194290\n0.000000 7.421500 0.000000\n-2.398439 0.000000 9.947210\nNi Ge N\n2 14 20\ndirect\n0.951413 0.878897 0.678495 Ni\n0.951413 0.121103 0.178495 Ni\n0.547849 0.981681 0.821324 Ge\n0.547849 0.018319 0.321324 Ge\n0.337183 0.015805 0.024201 Ge\n0.337183 0.984195 0.524201 Ge\n0.120322 0.394999 0.073469 Ge\n0.120322 0.605001 0.573469 Ge\n0.655280 0.353872 0.989100 Ge\n0.655280 0.646128 0.489100 Ge\n0.846627 0.618400 0.817662 Ge\n0.846627 0.381600 0.317662 Ge\n0.305711 0.629085 0.881379 Ge\n0.305711 0.370915 0.381379 Ge\n0.491492 0.363730 0.684799 Ge\n0.491492 0.636270 0.184799 Ge\n0.773911 0.858217 0.803695 N\n0.773911 0.141783 0.303695 N\n0.544566 0.134500 0.967414 N\n0.544566 0.865500 0.467414 N\n0.321253 0.873129 0.868283 N\n0.321253 0.126871 0.368283 N\n0.125991 0.148450 0.051298 N\n0.125991 0.851550 0.551298 N\n0.295315 0.513783 0.721257 N\n0.295315 0.486217 0.221257 N\n0.448111 0.121571 0.672666 N\n0.448111 0.878429 0.172666 N\n0.879001 0.362749 0.131920 N\n0.879001 0.637251 0.631920 N\n0.079001 0.574481 0.942783 N\n0.079001 0.425519 0.442783 N\n0.709857 0.405934 0.821780 N\n0.709857 0.594066 0.321780 N\n0.509414 0.550268 0.017775 N\n0.509414 0.449732 0.517775 N\n",
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{
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"structure_string": "Li2 Ti4 P6 O24\n1.0\n7.511037 -0.007340 -3.974292\n4.782430 6.960987 -0.039775\n-0.018898 0.030284 8.935373\nLi Ti P O\n2 4 6 24\ndirect\n0.609828 0.313959 0.858668 Li\n0.390172 0.686041 0.141332 Li\n0.284274 0.352662 0.936540 Ti\n0.284432 0.864288 0.432375 Ti\n0.715568 0.135712 0.567625 Ti\n0.715726 0.647338 0.063460 Ti\n0.776339 0.469969 0.748389 P\n0.219405 0.749459 0.756262 P\n0.502218 0.963752 0.252235 P\n0.497782 0.036248 0.747765 P\n0.780595 0.250541 0.243738 P\n0.223661 0.530031 0.251611 P\n0.995316 0.899498 0.722532 O\n0.655136 0.840469 0.894491 O\n0.982716 0.465266 0.810709 O\n0.728306 0.483073 0.898576 O\n0.387882 0.757760 0.924938 O\n0.633392 0.982419 0.432083 O\n0.810363 0.279537 0.714867 O\n0.586823 0.638758 0.578870 O\n0.269758 0.543934 0.787766 O\n0.223890 0.795806 0.592162 O\n0.658794 0.813077 0.204081 O\n0.629371 0.107942 0.738853 O\n0.370629 0.892058 0.261147 O\n0.341206 0.186923 0.795919 O\n0.776110 0.204194 0.407838 O\n0.730242 0.456066 0.212234 O\n0.413177 0.361242 0.421130 O\n0.189637 0.720463 0.285133 O\n0.366608 0.017581 0.567917 O\n0.612118 0.242240 0.075062 O\n0.271694 0.516927 0.101424 O\n0.017284 0.534734 0.189291 O\n0.344864 0.159531 0.105509 O\n0.004684 0.100502 0.277468 O\n",
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},
{
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],
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"volume": 248.89313801705876,
"volume_molar": 10.706210795263106,
"formula_full": "Ca6 Sc2 N6",
"formula_reduced": "Ca3ScN3",
"formula_anonymous": "AB3C3",
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{
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"formula_full": "Cs4 Hf2 O6",
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]
}