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{
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{
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"structure_string": "K4 Bi4 F16\n1.0\n0.000000 5.922546 5.922546\n5.922546 0.000000 5.922546\n5.922546 5.922546 0.000000\nK Bi F\n4 4 16\ndirect\n0.625000 0.625000 0.625000 K\n0.625000 0.125000 0.625000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.125000 0.125000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.625000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.500000 0.500000 0.500000 F\n0.781797 0.218203 0.218203 F\n0.468203 0.031797 0.468203 F\n0.468203 0.031797 0.031797 F\n0.468203 0.468203 0.031797 F\n0.250000 0.250000 0.250000 F\n0.781797 0.218203 0.781797 F\n0.750000 0.750000 0.750000 F\n0.218203 0.218203 0.781797 F\n0.031797 0.468203 0.468203 F\n0.218203 0.781797 0.218203 F\n0.781797 0.781797 0.218203 F\n0.031797 0.468203 0.031797 F\n0.000000 0.000000 0.000000 F\n0.218203 0.781797 0.781797 F\n0.031797 0.031797 0.468203 F\n",
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{
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"created_at": "2022-09-04T14:46:40.678551Z",
"structure_string": "Gd4 Zr4 O14\n1.0\n0.000000 5.271732 5.271732\n5.271732 0.000000 5.271732\n5.271732 5.271732 0.000000\nGd Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Gd\n0.125000 0.625000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.125000 0.125000 0.125000 Gd\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.748769 0.748769 0.251231 O\n0.251231 0.251231 0.748769 O\n0.748769 0.251231 0.748769 O\n0.251231 0.748769 0.251231 O\n0.251231 0.748769 0.748769 O\n0.748769 0.251231 0.251231 O\n0.501231 0.501231 0.998769 O\n0.998769 0.998769 0.501231 O\n0.501231 0.998769 0.501231 O\n0.998769 0.501231 0.998769 O\n0.998769 0.501231 0.501231 O\n0.501231 0.998769 0.998769 O\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n",
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"formula_full": "Gd4 Zr4 O14",
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},
{
"id": "mp-16719",
"created_at": "2022-09-04T14:46:28.416339Z",
"structure_string": "Al12 Tc1\n1.0\n-3.766302 3.766302 3.766302\n3.766302 -3.766302 3.766302\n3.766302 3.766302 -3.766302\nAl Tc\n12 1\ndirect\n0.308023 0.187524 0.495547 Al\n0.812476 0.120498 0.308023 Al\n0.879502 0.691977 0.187524 Al\n0.812476 0.504453 0.691977 Al\n0.120498 0.308023 0.812476 Al\n0.187524 0.879502 0.691977 Al\n0.504453 0.691977 0.812476 Al\n0.495547 0.308023 0.187524 Al\n0.187524 0.495547 0.308023 Al\n0.308023 0.812476 0.120498 Al\n0.691977 0.187524 0.879502 Al\n0.691977 0.812476 0.504453 Al\n0.000000 0.000000 0.000000 Tc\n",
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"formula_full": "Al12 Tc1",
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},
{
"id": "mp-27281",
"created_at": "2022-09-04T14:46:33.726613Z",
"structure_string": "Li2 H6 O4\n1.0\n4.171937 3.760046 0.000000\n-4.171937 3.760046 0.000000\n0.000000 1.170999 3.028424\nLi H O\n2 6 4\ndirect\n0.345876 0.654124 0.500000 Li\n0.654124 0.345876 0.500000 Li\n0.018744 0.755090 0.131017 H\n0.244910 0.981256 0.868983 H\n0.981256 0.244910 0.868983 H\n0.737207 0.737207 0.651403 H\n0.262793 0.262793 0.348597 H\n0.755090 0.018744 0.131017 H\n0.717043 0.717043 0.370412 O\n0.282957 0.282957 0.629588 O\n0.792804 0.207196 0.000000 O\n0.207196 0.792804 0.000000 O\n",
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"formula_full": "Li2 H6 O4",
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{
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"created_at": "2022-09-04T14:46:39.754541Z",
"structure_string": "Sb4 Xe2 F24\n1.0\n7.432890 0.000000 0.000000\n0.000000 9.700974 0.000000\n-2.338917 0.000000 8.060223\nSb Xe F\n4 2 24\ndirect\n0.046061 0.947078 0.142301 Sb\n0.953939 0.447078 0.857699 Sb\n0.691452 0.714132 0.303689 Sb\n0.308548 0.214132 0.696311 Sb\n0.686022 0.214815 0.289994 Xe\n0.313978 0.714815 0.710006 Xe\n0.866691 0.794234 0.163942 F\n0.133309 0.294234 0.836058 F\n0.207200 0.096556 0.138413 F\n0.792800 0.596556 0.861587 F\n0.201029 0.878201 0.344101 F\n0.798971 0.378201 0.655899 F\n0.146312 0.825924 0.012829 F\n0.853688 0.325924 0.987171 F\n0.489376 0.349617 0.299757 F\n0.510624 0.849617 0.700243 F\n0.855724 0.006436 0.955640 F\n0.144276 0.506436 0.044360 F\n0.535276 0.646186 0.429299 F\n0.464724 0.146186 0.570701 F\n0.837865 0.551195 0.322619 F\n0.162135 0.051195 0.677381 F\n0.871568 0.789161 0.490031 F\n0.128432 0.289161 0.509969 F\n0.539861 0.650298 0.095889 F\n0.460139 0.150298 0.904111 F\n0.919434 0.059238 0.281996 F\n0.080566 0.559238 0.718004 F\n0.573435 0.889458 0.259820 F\n0.426565 0.389458 0.740180 F\n",
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{
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"structure_string": "Li4 Eu8 C4 I12 N8\n1.0\n0.000000 7.637080 7.637080\n7.637080 0.000000 7.637080\n7.637080 7.637080 0.000000\nLi Eu C I N\n4 8 4 12 8\ndirect\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.125000 0.125000 0.125000 Li\n0.775294 0.408235 0.408235 Eu\n0.408235 0.775294 0.408235 Eu\n0.408235 0.408235 0.775294 Eu\n0.408235 0.408235 0.408235 Eu\n0.474706 0.841765 0.841765 Eu\n0.841765 0.474706 0.841765 Eu\n0.841765 0.841765 0.474706 Eu\n0.841765 0.841765 0.841765 Eu\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.800291 0.800291 0.199709 I\n0.199709 0.199709 0.800291 I\n0.800291 0.199709 0.800291 I\n0.199709 0.800291 0.199709 I\n0.199709 0.800291 0.800291 I\n0.800291 0.199709 0.199709 I\n0.449709 0.449709 0.050291 I\n0.050291 0.050291 0.449709 I\n0.449709 0.050291 0.449709 I\n0.050291 0.449709 0.050291 I\n0.050291 0.449709 0.449709 I\n0.449709 0.050291 0.050291 I\n0.265682 0.578106 0.578106 N\n0.578106 0.265682 0.578106 N\n0.578106 0.578106 0.265682 N\n0.578106 0.578106 0.578106 N\n0.984318 0.671894 0.671894 N\n0.671894 0.984318 0.671894 N\n0.671894 0.671894 0.984318 N\n0.671894 0.671894 0.671894 N\n",
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{
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"structure_string": "K2 Na2 V8 H8 O22\n1.0\n8.374991 0.000000 -0.049221\n0.017070 0.000000 8.420745\n4.187496 -8.042461 -0.024610\nK Na V H O\n2 2 8 8 22\ndirect\n0.512464 0.750000 0.975072 K\n0.487536 0.250000 0.024928 K\n0.847309 0.750000 0.305383 Na\n0.152691 0.250000 0.694617 Na\n0.998820 0.344022 0.415953 V\n0.585227 0.155978 0.415953 V\n0.001180 0.655978 0.584047 V\n0.414773 0.844022 0.584047 V\n0.800482 0.038442 0.591871 V\n0.607647 0.461558 0.591871 V\n0.199518 0.961558 0.408129 V\n0.392353 0.538442 0.408129 V\n0.869996 0.820689 0.975152 H\n0.154852 0.679311 0.975152 H\n0.130004 0.179311 0.024848 H\n0.845148 0.320689 0.024848 H\n0.769983 0.964904 0.095739 H\n0.134278 0.535096 0.095739 H\n0.230017 0.035097 0.904261 H\n0.865722 0.464904 0.904261 H\n0.142456 0.460375 0.503934 O\n0.353610 0.039625 0.503934 O\n0.857544 0.539625 0.496067 O\n0.646390 0.960375 0.496067 O\n0.035791 0.144720 0.509146 O\n0.455062 0.355280 0.509146 O\n0.964209 0.855280 0.490854 O\n0.544938 0.644720 0.490854 O\n0.744452 0.250000 0.511095 O\n0.255548 0.750000 0.488905 O\n0.101855 0.337814 0.208874 O\n0.689272 0.162186 0.208874 O\n0.898145 0.662186 0.791126 O\n0.310728 0.837814 0.791126 O\n0.694662 0.024648 0.797123 O\n0.508215 0.475352 0.797123 O\n0.305338 0.975352 0.202877 O\n0.491785 0.524648 0.202877 O\n0.794600 0.850156 0.091197 O\n0.114203 0.649844 0.091197 O\n0.205400 0.149844 0.908803 O\n0.885797 0.350156 0.908803 O\n",
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{
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"structure_string": "Ca42 Mn8 Bi36\n1.0\n8.802649 8.775869 0.000000\n-8.802649 8.775869 0.000000\n0.000000 0.764153 17.204493\nCa Mn Bi\n42 8 36\ndirect\n0.242010 0.480772 0.433387 Ca\n0.232090 0.407568 0.655794 Ca\n0.089928 0.578866 0.240401 Ca\n0.939341 0.684770 0.882387 Ca\n0.251390 0.736408 0.579189 Ca\n0.256364 0.079305 0.840613 Ca\n0.592432 0.767910 0.844206 Ca\n0.736408 0.251390 0.079189 Ca\n0.407568 0.232090 0.155794 Ca\n0.486817 0.316469 0.564609 Ca\n0.920695 0.743636 0.659387 Ca\n0.428419 0.571581 0.250000 Ca\n0.422729 0.188740 0.378199 Ca\n0.578866 0.089928 0.740401 Ca\n0.266462 0.997909 0.062312 Ca\n0.421134 0.910072 0.259599 Ca\n0.002091 0.733538 0.437688 Ca\n0.811260 0.577271 0.121801 Ca\n0.004945 0.823261 0.073194 Ca\n0.577271 0.811260 0.621801 Ca\n0.513183 0.683531 0.435391 Ca\n0.263592 0.748610 0.920811 Ca\n0.188740 0.422729 0.878199 Ca\n0.060659 0.315230 0.117613 Ca\n0.315230 0.060659 0.617613 Ca\n0.997909 0.266462 0.562312 Ca\n0.571581 0.428419 0.750000 Ca\n0.519228 0.757990 0.066613 Ca\n0.176739 0.995055 0.426806 Ca\n0.757990 0.519228 0.566613 Ca\n0.748610 0.263592 0.420811 Ca\n0.995055 0.176739 0.926806 Ca\n0.683531 0.513183 0.935391 Ca\n0.079305 0.256364 0.340613 Ca\n0.684770 0.939341 0.382387 Ca\n0.823261 0.004945 0.573194 Ca\n0.480772 0.242010 0.933387 Ca\n0.743636 0.920695 0.159387 Ca\n0.733538 0.002091 0.937688 Ca\n0.316469 0.486817 0.064609 Ca\n0.910072 0.421134 0.759599 Ca\n0.767910 0.592432 0.344206 Ca\n0.360383 0.639617 0.750000 Mn\n0.639617 0.360383 0.250000 Mn\n0.998974 0.001026 0.750000 Mn\n0.841913 0.158087 0.750000 Mn\n0.153792 0.846208 0.750000 Mn\n0.846208 0.153792 0.250000 Mn\n0.001026 0.998974 0.250000 Mn\n0.158087 0.841913 0.250000 Mn\n0.242713 0.239316 0.000207 Bi\n0.080154 0.578637 0.036787 Bi\n0.079569 0.933557 0.599365 Bi\n0.745910 0.271845 0.625112 Bi\n0.920431 0.066443 0.400635 Bi\n0.578637 0.080154 0.536787 Bi\n0.239316 0.242713 0.500207 Bi\n0.919846 0.421363 0.963213 Bi\n0.220730 0.071628 0.245639 Bi\n0.779270 0.928372 0.754361 Bi\n0.040057 0.539546 0.579604 Bi\n0.728155 0.254090 0.874888 Bi\n0.071628 0.220730 0.745639 Bi\n0.610337 0.744430 0.253022 Bi\n0.255570 0.389663 0.246978 Bi\n0.539546 0.040057 0.079604 Bi\n0.254090 0.728155 0.374888 Bi\n0.760684 0.757287 0.499793 Bi\n0.460454 0.959943 0.920396 Bi\n0.447786 0.566515 0.604912 Bi\n0.382177 0.869778 0.741409 Bi\n0.928372 0.779270 0.254361 Bi\n0.933557 0.079569 0.099365 Bi\n0.959943 0.460454 0.420396 Bi\n0.433485 0.552214 0.895088 Bi\n0.757287 0.760684 0.999793 Bi\n0.389663 0.255570 0.746978 Bi\n0.421363 0.919846 0.463213 Bi\n0.566515 0.447786 0.104912 Bi\n0.130222 0.617823 0.758591 Bi\n0.869778 0.382177 0.241409 Bi\n0.552214 0.433485 0.395088 Bi\n0.744430 0.610337 0.753022 Bi\n0.271845 0.745910 0.125112 Bi\n0.617823 0.130222 0.258591 Bi\n0.066443 0.920431 0.900635 Bi\n",
"nsites": 86,
"nelements": 3,
"elements": [
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"Mn",
"Bi"
],
"chemical_system": "Bi-Ca-Mn",
"density": 6.02593343068327,
"density_atomic": 0.03235363338045947,
"volume": 2658.1249465459164,
"volume_molar": 18.613491378798823,
"formula_full": "Ca42 Mn8 Bi36",
"formula_reduced": "Ca21(Mn2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -357.88653894,
"energy_per_atom": -4.1614713830232555,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -357.88653894,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 36.8955183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.913000Z",
"spacegroup": 15
},
{
"id": "mp-11445",
"created_at": "2022-09-04T14:46:28.584998Z",
"structure_string": "Y1 Ti2 Ga4\n1.0\n-3.382372 3.382372 2.743214\n3.382372 -3.382372 2.743214\n3.382372 3.382372 -2.743214\nY Ti Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Ti\n0.696895 0.303105 0.000000 Ga\n0.696895 0.696895 0.393791 Ga\n0.303105 0.303105 0.606209 Ga\n0.303105 0.696895 0.000000 Ga\n",
"nsites": 7,
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"elements": [
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"Ti",
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],
"chemical_system": "Ga-Ti-Y",
"density": 6.131493288784137,
"density_atomic": 0.05576165039526336,
"volume": 125.53430449746176,
"volume_molar": 10.799789312748798,
"formula_full": "Y1 Ti2 Ga4",
"formula_reduced": "Y(TiGa2)2",
"formula_anonymous": "AB2C4",
"energy": -38.16078269,
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"updated_at": "2021-11-28T01:37:42.220000Z",
"spacegroup": 139
},
{
"id": "mp-29468",
"created_at": "2022-09-04T14:46:40.470356Z",
"structure_string": "Rb12 Cl8 O2\n1.0\n6.525854 -6.455640 0.000000\n6.525854 6.455640 0.000000\n0.139672 0.000000 9.178374\nRb Cl O\n12 8 2\ndirect\n0.056462 0.929679 0.717391 Rb\n0.929679 0.717391 0.056462 Rb\n0.717391 0.056462 0.929679 Rb\n0.570321 0.443538 0.782609 Rb\n0.782609 0.570321 0.443538 Rb\n0.443538 0.782609 0.570321 Rb\n0.070321 0.282609 0.943538 Rb\n0.943538 0.070321 0.282609 Rb\n0.282609 0.943538 0.070321 Rb\n0.429679 0.556462 0.217391 Rb\n0.217391 0.429679 0.556462 Rb\n0.556462 0.217391 0.429679 Rb\n0.750000 0.750000 0.750000 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.376130 0.123870 Cl\n0.123870 0.750000 0.376130 Cl\n0.376130 0.123870 0.750000 Cl\n0.250000 0.623870 0.876130 Cl\n0.876130 0.250000 0.623870 Cl\n0.623870 0.876130 0.250000 Cl\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Rb12 Cl8 O2",
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"updated_at": "2021-11-28T01:37:44.653000Z",
"spacegroup": 167
},
{
"id": "mp-29015",
"created_at": "2022-09-04T14:46:28.657710Z",
"structure_string": "Ca2 Th2 Br12\n1.0\n4.179807 0.000000 0.000000\n0.000000 9.220876 0.000000\n0.000000 0.000000 13.807823\nCa Th Br\n2 2 12\ndirect\n0.500000 0.250000 0.267299 Ca\n0.500000 0.750000 0.732701 Ca\n0.000000 0.250000 0.757985 Th\n0.000000 0.750000 0.242015 Th\n0.000000 0.250000 0.408007 Br\n0.500000 0.074149 0.652546 Br\n0.500000 0.250000 0.906670 Br\n0.500000 0.750000 0.093330 Br\n0.000000 0.053559 0.156982 Br\n0.000000 0.750000 0.591993 Br\n0.000000 0.946441 0.843018 Br\n0.500000 0.574149 0.347454 Br\n0.000000 0.553559 0.843018 Br\n0.000000 0.446441 0.156982 Br\n0.500000 0.425851 0.652546 Br\n0.500000 0.925851 0.347454 Br\n",
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"elements": [
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],
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"density": 4.690051442244974,
"density_atomic": 0.030065356693401886,
"volume": 532.1739623169461,
"volume_molar": 20.030165686747413,
"formula_full": "Ca2 Th2 Br12",
"formula_reduced": "CaThBr6",
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"updated_at": "2021-11-28T01:37:41.098000Z",
"spacegroup": 51
}
]
}