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{
"id": "mp-1520917",
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{
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{
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"structure_string": "V10 Si3 Ge3\n1.0\n3.599132 -6.233879 0.000000\n3.599132 6.233879 0.000000\n0.000000 0.000000 4.895534\nV Si Ge\n10 3 3\ndirect\n0.666667 0.333333 0.755147 V\n0.333333 0.666667 0.755147 V\n0.333333 0.666667 0.244853 V\n0.666667 0.333333 0.244853 V\n0.750742 0.750742 0.500000 V\n0.249258 0.000000 0.500000 V\n0.000000 0.249258 0.500000 V\n0.245799 0.245799 0.000000 V\n0.754201 0.000000 0.000000 V\n0.000000 0.754201 0.000000 V\n0.609445 0.609445 0.000000 Si\n0.390555 0.000000 0.000000 Si\n0.000000 0.390555 0.000000 Si\n0.392872 0.392872 0.500000 Ge\n0.607128 0.000000 0.500000 Ge\n0.000000 0.607128 0.500000 Ge\n",
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"elements": [
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"formula_full": "V10 Si3 Ge3",
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{
"id": "mp-1200805",
"created_at": "2022-09-04T14:40:19.549950Z",
"structure_string": "Cs4 Li4 B24 O40\n1.0\n9.255374 0.000000 0.000000\n0.000000 10.542468 0.000000\n0.000000 0.000000 10.564705\nCs Li B O\n4 4 24 40\ndirect\n0.376918 0.247206 0.252705 Cs\n0.623082 0.247206 0.747295 Cs\n0.876918 0.752794 0.747295 Cs\n0.123082 0.752794 0.252705 Cs\n0.880947 0.249080 0.250976 Li\n0.119053 0.249080 0.749024 Li\n0.380947 0.750920 0.749024 Li\n0.619053 0.750920 0.250976 Li\n0.935425 0.018366 0.099864 B\n0.064575 0.018366 0.900136 B\n0.435425 0.981634 0.900136 B\n0.564575 0.981634 0.099864 B\n0.750000 0.500000 0.228065 B\n0.250000 0.500000 0.771935 B\n0.000000 0.271495 0.500000 B\n0.500000 0.728505 0.500000 B\n0.000000 0.227956 0.000000 B\n0.500000 0.772044 0.000000 B\n0.750000 0.000000 0.270841 B\n0.250000 0.000000 0.729159 B\n0.184772 0.099939 0.520396 B\n0.815228 0.099939 0.479604 B\n0.684772 0.900061 0.479604 B\n0.315228 0.900061 0.520396 B\n0.564514 0.519298 0.399653 B\n0.435486 0.519298 0.600347 B\n0.064514 0.480702 0.600347 B\n0.935486 0.480702 0.399653 B\n0.814668 0.399782 0.019521 B\n0.185332 0.399782 0.980479 B\n0.314668 0.600218 0.980479 B\n0.685332 0.600218 0.019521 B\n0.116745 0.189914 0.449714 O\n0.883255 0.189914 0.550286 O\n0.616745 0.810086 0.550286 O\n0.383255 0.810086 0.449714 O\n0.116867 0.309114 0.050630 O\n0.883133 0.309114 0.949370 O\n0.616867 0.690886 0.949370 O\n0.383133 0.690886 0.050630 O\n0.947814 0.350924 0.393994 O\n0.052186 0.350924 0.606006 O\n0.447814 0.649076 0.606006 O\n0.552186 0.649076 0.393994 O\n0.632927 0.449445 0.309581 O\n0.367073 0.449445 0.690419 O\n0.132927 0.550555 0.690419 O\n0.867073 0.550555 0.309581 O\n0.948031 0.148007 0.106030 O\n0.051969 0.148007 0.893970 O\n0.448031 0.851993 0.893970 O\n0.551969 0.851993 0.106030 O\n0.804173 0.105791 0.350312 O\n0.195827 0.105791 0.649688 O\n0.304173 0.894209 0.649688 O\n0.695827 0.894209 0.350312 O\n0.633437 0.051454 0.189999 O\n0.366563 0.051454 0.810001 O\n0.133437 0.948546 0.810001 O\n0.866563 0.948546 0.189999 O\n0.803651 0.393861 0.148916 O\n0.196349 0.393861 0.851084 O\n0.303651 0.606139 0.851084 O\n0.696349 0.606139 0.148916 O\n0.250000 0.000000 0.453892 O\n0.750000 0.000000 0.546108 O\n0.000000 0.951412 0.000000 O\n0.500000 0.048588 0.000000 O\n0.500000 0.452712 0.500000 O\n0.000000 0.547288 0.500000 O\n0.750000 0.500000 0.952942 O\n0.250000 0.500000 0.047058 O\n",
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"elements": [
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],
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"density": 2.3499514842270326,
"density_atomic": 0.0698455686402897,
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"formula_full": "Cs4 Li4 B24 O40",
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"updated_at": "2021-11-28T01:34:51.966000Z",
"spacegroup": 17
},
{
"id": "mp-1101329",
"created_at": "2022-09-04T14:39:19.740081Z",
"structure_string": "Tb2 Se1 O2\n1.0\n-1.926820 1.926820 6.107710\n1.926820 -1.926820 6.107710\n1.926820 1.926820 -6.107710\nTb Se O\n2 1 2\ndirect\n0.343814 0.343814 0.000000 Tb\n0.656186 0.656186 0.000000 Tb\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
"id": "mp-1227186",
"created_at": "2022-09-04T14:47:08.359435Z",
"structure_string": "Ca2 La2 Al6 O14\n1.0\n7.875454 0.000000 0.000000\n0.000000 5.206313 0.000000\n0.000000 0.103853 7.870108\nCa La Al O\n2 2 6 14\ndirect\n0.665275 0.987031 0.920918 Ca\n0.165275 0.012969 0.079082 Ca\n0.339747 0.986648 0.595300 La\n0.839747 0.013352 0.404700 La\n0.856605 0.541803 0.102819 Al\n0.356605 0.458197 0.897181 Al\n0.143827 0.538892 0.389622 Al\n0.643827 0.461108 0.610378 Al\n0.500545 0.500484 0.250600 Al\n0.000545 0.499516 0.749400 Al\n0.504518 0.316226 0.756699 O\n0.004518 0.683774 0.243301 O\n0.854964 0.205372 0.116205 O\n0.354964 0.794628 0.883795 O\n0.137188 0.202427 0.398100 O\n0.637188 0.797573 0.601900 O\n0.840808 0.309908 0.653243 O\n0.340808 0.690092 0.346757 O\n0.164301 0.303135 0.834869 O\n0.664301 0.696865 0.165131 O\n0.905208 0.690734 0.906123 O\n0.405208 0.309266 0.093877 O\n0.087013 0.695043 0.583058 O\n0.587013 0.304957 0.416942 O\n",
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{
"id": "mp-1228818",
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"structure_string": "Al1 W1 C1\n1.0\n2.846114 0.000000 0.000000\n0.000000 2.857872 0.000000\n0.000000 0.000000 4.816451\nAl W C\n1 1 1\ndirect\n0.000000 0.000000 0.498121 Al\n0.500000 0.000000 0.989781 W\n0.500000 0.500000 0.678748 C\n",
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{
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"structure_string": "Mn8 P16 O52\n1.0\n9.002303 0.000000 0.000000\n0.000000 8.384444 0.000000\n0.000000 4.111955 12.752623\nMn P O\n8 16 52\ndirect\n0.001072 0.965166 0.722097 Mn\n0.498928 0.965166 0.222097 Mn\n0.998811 0.556253 0.737974 Mn\n0.498811 0.443747 0.762026 Mn\n0.501189 0.556253 0.237974 Mn\n0.001189 0.443747 0.262026 Mn\n0.501072 0.034834 0.777903 Mn\n0.998928 0.034834 0.277903 Mn\n0.758931 0.859624 0.929000 P\n0.275819 0.725252 0.841777 P\n0.702217 0.773221 0.659919 P\n0.741069 0.859624 0.429000 P\n0.748568 0.497257 0.931920 P\n0.224181 0.725252 0.341777 P\n0.797783 0.773221 0.159919 P\n0.248568 0.502743 0.568080 P\n0.751432 0.497257 0.431920 P\n0.202217 0.226779 0.840081 P\n0.775819 0.274748 0.658223 P\n0.251432 0.502743 0.068080 P\n0.258931 0.140376 0.571000 P\n0.297783 0.226779 0.340081 P\n0.724181 0.274748 0.158223 P\n0.241069 0.140376 0.071000 P\n0.623983 0.972596 0.904811 O\n0.887370 0.897354 0.854384 O\n0.351742 0.880082 0.855010 O\n0.630045 0.873758 0.720886 O\n0.876017 0.972596 0.404811 O\n0.675594 0.871964 0.536761 O\n0.699558 0.669053 0.954741 O\n0.131617 0.767338 0.775049 O\n0.874843 0.758680 0.672507 O\n0.612630 0.897354 0.354384 O\n0.208163 0.624866 0.956367 O\n0.148258 0.880082 0.355010 O\n0.869955 0.873758 0.220886 O\n0.375182 0.614178 0.803967 O\n0.889305 0.532448 0.869349 O\n0.636689 0.599297 0.677437 O\n0.824406 0.871964 0.036761 O\n0.800442 0.669053 0.454741 O\n0.368383 0.767338 0.275049 O\n0.625157 0.758680 0.172507 O\n0.117326 0.576988 0.607929 O\n0.291837 0.624866 0.456367 O\n0.617326 0.423012 0.892071 O\n0.136689 0.400703 0.822563 O\n0.389305 0.467552 0.630651 O\n0.124818 0.614178 0.303967 O\n0.875182 0.385822 0.696033 O\n0.610695 0.532448 0.369349 O\n0.863311 0.599297 0.177437 O\n0.382674 0.576988 0.107929 O\n0.708163 0.375134 0.543633 O\n0.882674 0.423012 0.392071 O\n0.374843 0.241320 0.827493 O\n0.631617 0.232662 0.724951 O\n0.199558 0.330947 0.545259 O\n0.175594 0.128036 0.963239 O\n0.363311 0.400703 0.322563 O\n0.110695 0.467552 0.130651 O\n0.624818 0.385822 0.196033 O\n0.130045 0.126242 0.779114 O\n0.851742 0.119918 0.644990 O\n0.791837 0.375134 0.043633 O\n0.387370 0.102646 0.645616 O\n0.125157 0.241320 0.327493 O\n0.868383 0.232662 0.224951 O\n0.300442 0.330947 0.045259 O\n0.324406 0.128036 0.463239 O\n0.123983 0.027404 0.595189 O\n0.369955 0.126242 0.279114 O\n0.648258 0.119918 0.144990 O\n0.112630 0.102646 0.145616 O\n0.376017 0.027404 0.095189 O\n",
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{
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"structure_string": "In1 Fe29 O40\n1.0\n-6.812199 6.812199 4.317011\n6.812199 -6.812199 4.317011\n6.812199 6.812199 -4.317011\nIn Fe O\n1 29 40\ndirect\n0.750000 0.250000 0.500000 In\n0.078848 0.729392 0.548337 Fe\n0.679420 0.531063 0.451276 Fe\n0.469489 0.921152 0.650544 Fe\n0.201216 0.601074 0.801774 Fe\n0.398926 0.200700 0.600142 Fe\n0.181055 0.530511 0.451663 Fe\n0.875538 0.625597 0.752199 Fe\n0.771856 0.320580 0.851643 Fe\n0.973586 0.923924 0.647549 Fe\n0.079787 0.228144 0.548724 Fe\n0.554535 0.653959 0.701714 Fe\n0.346041 0.047755 0.900576 Fe\n0.468937 0.920213 0.148357 Fe\n0.076076 0.723625 0.049662 Fe\n0.673978 0.524253 0.949645 Fe\n0.876661 0.124462 0.750059 Fe\n0.275667 0.326022 0.850276 Fe\n0.799300 0.399442 0.198226 Fe\n0.000000 0.000000 0.000000 Fe\n0.374403 0.126602 0.249941 Fe\n0.673963 0.026414 0.950338 Fe\n0.574609 0.724333 0.050355 Fe\n0.270608 0.818945 0.349456 Fe\n0.475747 0.425391 0.149724 Fe\n0.952245 0.852821 0.298286 Fe\n0.147179 0.445465 0.099424 Fe\n0.276375 0.326037 0.352451 Fe\n0.873398 0.123339 0.247801 Fe\n0.600558 0.798784 0.399858 Fe\n0.424770 0.778805 0.445301 O\n0.221195 0.666495 0.645965 O\n0.333505 0.979470 0.554699 O\n0.826453 0.495969 0.562008 O\n0.735556 0.173547 0.669516 O\n0.926572 0.788120 0.457566 O\n0.530994 0.073428 0.861547 O\n0.330553 0.469006 0.542434 O\n0.107655 0.868098 0.745946 O\n0.913528 0.254161 0.944534 O\n0.745839 0.690374 0.659368 O\n0.634328 0.391425 0.756546 O\n0.831139 0.977965 0.561911 O\n0.022035 0.583946 0.853174 O\n0.217019 0.173901 0.657450 O\n0.914478 0.749305 0.945642 O\n0.730772 0.168861 0.146826 O\n0.826099 0.483549 0.043118 O\n0.031165 0.085522 0.834827 O\n0.122219 0.365672 0.757098 O\n0.211880 0.669447 0.138453 O\n0.430101 0.288983 0.952734 O\n0.522632 0.569899 0.858881 O\n0.309626 0.968994 0.055466 O\n0.638291 0.892345 0.760443 O\n0.504031 0.066039 0.330484 O\n0.131902 0.877848 0.239557 O\n0.336249 0.477368 0.047266 O\n0.711017 0.663751 0.141119 O\n0.608575 0.365121 0.242902 O\n0.250695 0.196337 0.165173 O\n0.020530 0.575230 0.354035 O\n0.803663 0.968835 0.054358 O\n0.440431 0.782981 0.956882 O\n0.416054 0.269228 0.438089 O\n0.516451 0.559569 0.342550 O\n0.634879 0.877781 0.243454 O\n0.031006 0.086472 0.340632 O\n0.122152 0.361709 0.254054 O\n0.933961 0.264444 0.437992 O\n",
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"elements": [
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],
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"density": 4.920018185633732,
"density_atomic": 0.08735348600205667,
"volume": 801.3418033294275,
"volume_molar": 6.893990195031499,
"formula_full": "In1 Fe29 O40",
"formula_reduced": "InFe29O40",
"formula_anonymous": "AB29C40",
"energy": -558.31179502,
"energy_per_atom": -7.975882786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.4077950199999,
"band_gap": 0.8813999999999997,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.067000Z",
"spacegroup": 82
},
{
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"created_at": "2022-09-04T14:44:17.902045Z",
"structure_string": "Eu4 In2 Pt4\n1.0\n2.940010 5.122672 0.000000\n-2.940010 5.122672 0.000000\n0.000000 2.060537 8.147386\nEu In Pt\n4 2 4\ndirect\n0.791383 0.504326 0.352213 Eu\n0.495674 0.208617 0.147787 Eu\n0.208617 0.495674 0.647787 Eu\n0.504326 0.791383 0.852213 Eu\n0.146050 0.853950 0.250000 In\n0.853950 0.146050 0.750000 In\n0.000415 0.726000 0.002610 Pt\n0.274000 0.999585 0.497390 Pt\n0.999585 0.274000 0.997390 Pt\n0.726000 0.000415 0.502610 Pt\n",
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"elements": [
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"chemical_system": "Eu-In-Pt",
"density": 10.946815539537438,
"density_atomic": 0.04074800539713213,
"volume": 245.4107852038276,
"volume_molar": 14.778982925195752,
"formula_full": "Eu4 In2 Pt4",
"formula_reduced": "Eu2InPt2",
"formula_anonymous": "AB2C2",
"energy": -79.75940435,
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"updated_at": "2021-11-28T01:36:25.356000Z",
"spacegroup": 15
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{
"id": "mp-20038",
"created_at": "2022-09-04T14:46:04.225952Z",
"structure_string": "Eu1 Co2 P2\n1.0\n-1.871331 1.871331 5.618394\n1.871331 -1.871331 5.618394\n1.871331 1.871331 -5.618394\nEu Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.644980 0.644980 0.000000 P\n0.355020 0.355020 0.000000 P\n",
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"volume": 78.69975984062422,
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"formula_full": "Eu1 Co2 P2",
"formula_reduced": "Eu(CoP)2",
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"updated_at": "2021-11-28T01:37:18.582000Z",
"spacegroup": 139
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{
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"created_at": "2022-09-04T14:47:03.131590Z",
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"elements": [
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"formula_full": "Sm4 Ru8",
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]
}