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{
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{
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{
"id": "mp-1340027",
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"structure_string": "Zn4 Ni8 O16\n1.0\n4.998079 0.000000 0.000000\n0.000000 5.717059 0.000000\n0.000000 0.000000 10.067497\nZn Ni O\n4 8 16\ndirect\n0.839857 0.000000 0.500000 Zn\n0.160143 0.500000 0.000000 Zn\n0.517522 0.000000 0.000000 Zn\n0.482478 0.500000 0.500000 Zn\n0.510846 0.500000 0.235605 Ni\n0.510846 0.500000 0.764395 Ni\n0.489154 0.000000 0.264395 Ni\n0.489154 0.000000 0.735605 Ni\n0.000000 0.250000 0.250000 Ni\n0.000000 0.750000 0.750000 Ni\n0.000000 0.750000 0.250000 Ni\n0.000000 0.250000 0.750000 Ni\n0.864854 0.500000 0.147985 O\n0.864854 0.500000 0.852015 O\n0.135146 0.000000 0.352015 O\n0.135146 0.000000 0.647985 O\n0.193083 0.500000 0.347270 O\n0.193083 0.500000 0.652730 O\n0.806917 0.000000 0.152730 O\n0.806917 0.000000 0.847270 O\n0.669734 0.251010 0.365345 O\n0.669734 0.748990 0.634655 O\n0.330266 0.751010 0.134655 O\n0.330266 0.248990 0.865345 O\n0.330266 0.248990 0.134655 O\n0.330266 0.751010 0.865345 O\n0.669734 0.748990 0.365345 O\n0.669734 0.251010 0.634655 O\n",
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"elements": [
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{
"id": "mp-557434",
"created_at": "2022-09-04T14:43:23.683127Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n3.392834 -5.600151 0.000000\n3.392834 5.600151 0.000000\n0.000000 0.000000 8.413309\nZr Mn Tl F\n2 2 2 14\ndirect\n0.192636 0.807364 0.750000 Zr\n0.807364 0.192636 0.250000 Zr\n0.812331 0.187669 0.750000 Mn\n0.187669 0.812331 0.250000 Mn\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.447547 0.156250 0.750000 F\n0.804356 0.195644 0.494290 F\n0.474794 0.166601 0.250000 F\n0.833399 0.525206 0.250000 F\n0.525206 0.833399 0.750000 F\n0.195644 0.804356 0.505710 F\n0.195644 0.804356 0.994290 F\n0.007681 0.992319 0.750000 F\n0.156250 0.447547 0.250000 F\n0.804356 0.195644 0.005710 F\n0.992319 0.007681 0.250000 F\n0.166601 0.474794 0.750000 F\n0.843750 0.552453 0.750000 F\n0.552453 0.843750 0.250000 F\n",
"nsites": 20,
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"density": 5.022813771820177,
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"volume": 319.7121818484772,
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"formula_full": "Zr2 Mn2 Tl2 F14",
"formula_reduced": "ZrMnTlF7",
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{
"id": "mp-1523242",
"created_at": "2022-09-04T14:43:23.689083Z",
"structure_string": "Na1 Ca1 Dy1 W1 O6\n1.0\n0.000000 -4.148314 -4.148314\n4.148314 -0.000000 -4.148314\n4.148314 -4.148314 -0.000000\nNa Ca Dy W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.734026 0.265974 0.265974 O\n0.265974 0.734026 0.734026 O\n0.734026 0.265974 0.734026 O\n0.265974 0.734026 0.265974 O\n0.734026 0.734026 0.265974 O\n0.265974 0.265974 0.734026 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.878182364804235,
"density_atomic": 0.07004145153069045,
"volume": 142.77259796105517,
"volume_molar": 8.597966815923632,
"formula_full": "Na1 Ca1 Dy1 W1 O6",
"formula_reduced": "NaCaDyWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.01132334,
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},
{
"id": "mp-1174920",
"created_at": "2022-09-04T14:43:23.902928Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.899603 0.000000 0.000000\n-2.745767 5.887585 0.000000\n-1.502836 -1.593539 6.116969\nLi Mn Co O\n7 2 3 12\ndirect\n0.249844 0.500804 0.005584 Li\n0.733925 0.163154 0.667297 Li\n0.740509 0.836774 0.324876 Li\n0.261635 0.165474 0.671834 Li\n0.755662 0.498186 0.004074 Li\n0.255083 0.833263 0.328558 Li\n0.498462 0.002495 0.002639 Li\n0.997121 0.003435 0.001968 Mn\n0.504094 0.670818 0.667353 Mn\n0.984777 0.323800 0.329881 Co\n0.014732 0.671056 0.668979 Co\n0.500298 0.329908 0.332673 Co\n0.889308 0.245823 0.014111 O\n0.374499 0.895233 0.662804 O\n0.390498 0.572716 0.349745 O\n0.860383 0.907222 0.681244 O\n0.346296 0.232235 0.016736 O\n0.888615 0.572453 0.346889 O\n0.641401 0.759919 0.980194 O\n0.158031 0.436498 0.657122 O\n0.097100 0.083523 0.314697 O\n0.624735 0.430450 0.651793 O\n0.107119 0.757530 0.981532 O\n0.625876 0.107232 0.337420 O\n",
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],
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"density": 4.1207278996122305,
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"volume": 212.46933445875635,
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"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -158.04586867,
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{
"id": "mp-1226614",
"created_at": "2022-09-04T14:43:24.207997Z",
"structure_string": "Ce1 Co1 Si3\n1.0\n-1.983281 1.983281 4.999912\n1.983281 -1.983281 4.999912\n1.983281 1.983281 -4.999912\nCe Co Si\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Co\n0.620054 0.620054 0.000000 Si\n0.379946 0.379946 0.000000 Si\n0.750000 0.250000 0.500000 Si\n",
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{
"id": "mp-1201747",
"created_at": "2022-09-04T14:43:24.212662Z",
"structure_string": "Mg12 S8 O40\n1.0\n7.556221 0.000000 0.000000\n0.000000 7.556221 0.000000\n0.000000 0.000000 13.102249\nMg S O\n12 8 40\ndirect\n0.617193 0.382807 0.750000 Mg\n0.382807 0.617193 0.250000 Mg\n0.882807 0.882807 0.000000 Mg\n0.117193 0.117193 0.500000 Mg\n0.597743 0.152275 0.996448 Mg\n0.402257 0.847725 0.496448 Mg\n0.652275 0.902257 0.246448 Mg\n0.347725 0.097743 0.746448 Mg\n0.847725 0.402257 0.503552 Mg\n0.152275 0.597743 0.003552 Mg\n0.902257 0.652275 0.753552 Mg\n0.097743 0.347725 0.253552 Mg\n0.752462 0.504272 0.122374 S\n0.247538 0.495728 0.622374 S\n0.004272 0.747538 0.372374 S\n0.995728 0.252462 0.872374 S\n0.495728 0.247538 0.377626 S\n0.504272 0.752462 0.877626 S\n0.747538 0.004272 0.627626 S\n0.252462 0.995728 0.127626 S\n0.641565 0.394978 0.055304 O\n0.358435 0.605022 0.555304 O\n0.894978 0.858435 0.305304 O\n0.105022 0.141565 0.805304 O\n0.605022 0.358435 0.444696 O\n0.394978 0.641565 0.944696 O\n0.858435 0.894978 0.694696 O\n0.141565 0.105022 0.194696 O\n0.874404 0.619762 0.060016 O\n0.125596 0.380238 0.560016 O\n0.119762 0.625596 0.310016 O\n0.880238 0.374404 0.810016 O\n0.380238 0.125596 0.439984 O\n0.619762 0.874404 0.939984 O\n0.625596 0.119762 0.689984 O\n0.374404 0.880238 0.189984 O\n0.726063 0.997977 0.107229 O\n0.273937 0.002023 0.607229 O\n0.497977 0.773937 0.357229 O\n0.502023 0.226063 0.857229 O\n0.002023 0.273937 0.392771 O\n0.997977 0.726063 0.892771 O\n0.773937 0.497977 0.642771 O\n0.226063 0.502023 0.142771 O\n0.634347 0.626161 0.182423 O\n0.365653 0.373839 0.682423 O\n0.126161 0.865653 0.432423 O\n0.873839 0.134347 0.932423 O\n0.373839 0.365653 0.317577 O\n0.626161 0.634347 0.817577 O\n0.865653 0.126161 0.567577 O\n0.134347 0.873839 0.067577 O\n0.857695 0.394504 0.191600 O\n0.142305 0.605496 0.691600 O\n0.894504 0.642305 0.441600 O\n0.105496 0.357695 0.941600 O\n0.605496 0.142305 0.308400 O\n0.394504 0.857695 0.808400 O\n0.642305 0.894504 0.558400 O\n0.357695 0.105496 0.058400 O\n",
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{
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"created_at": "2022-09-04T14:43:24.323084Z",
"structure_string": "Co4 I8 O24\n1.0\n5.371537 0.000000 0.000000\n0.000000 5.659419 0.000000\n0.000000 0.000000 17.746278\nCo I O\n4 8 24\ndirect\n0.723448 0.171895 0.100213 Co\n0.223448 0.328105 0.899787 Co\n0.276552 0.671895 0.399787 Co\n0.776552 0.828105 0.600213 Co\n0.976567 0.139675 0.424872 I\n0.257029 0.219305 0.205869 I\n0.757029 0.280695 0.794131 I\n0.476567 0.360325 0.575128 I\n0.023433 0.639675 0.075128 I\n0.742971 0.719305 0.294131 I\n0.242971 0.780695 0.705869 I\n0.523433 0.860325 0.924872 I\n0.102412 0.001534 0.336386 O\n0.028973 0.021730 0.157929 O\n0.520541 0.011693 0.204428 O\n0.419087 0.117923 0.979739 O\n0.893090 0.130769 0.877861 O\n0.746219 0.165874 0.549139 O\n0.246219 0.334126 0.450861 O\n0.393090 0.369231 0.122139 O\n0.919087 0.382077 0.020261 O\n0.020541 0.488307 0.795572 O\n0.528973 0.478270 0.842071 O\n0.602412 0.498466 0.663614 O\n0.897588 0.501534 0.163614 O\n0.971027 0.521730 0.342071 O\n0.479459 0.511693 0.295572 O\n0.580913 0.617923 0.520261 O\n0.106910 0.630769 0.622139 O\n0.253781 0.665874 0.950861 O\n0.753781 0.834126 0.049139 O\n0.606910 0.869231 0.377861 O\n0.080913 0.882077 0.479739 O\n0.979459 0.988307 0.704428 O\n0.471027 0.978270 0.657929 O\n0.397588 0.998466 0.836386 O\n",
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{
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}