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{
"id": "mp-1043707",
"created_at": "2022-09-04T14:40:15.974654Z",
"structure_string": "Mg2 Ti2 Ag2 P6 O24\n1.0\n7.338680 -4.407108 0.000000\n7.338680 4.407108 0.000000\n4.692074 0.000000 7.159837\nMg Ti Ag P O\n2 2 2 6 24\ndirect\n0.995502 0.995502 0.995502 Mg\n0.495502 0.495502 0.495502 Mg\n0.145537 0.145537 0.145537 Ti\n0.645537 0.645537 0.645537 Ti\n0.351235 0.351235 0.351235 Ag\n0.851235 0.851235 0.851235 Ag\n0.444213 0.048157 0.756908 P\n0.756908 0.444213 0.048157 P\n0.048157 0.756908 0.444213 P\n0.944213 0.256908 0.548157 P\n0.256908 0.548157 0.944213 P\n0.548157 0.944213 0.256908 P\n0.531194 0.090966 0.320826 O\n0.090966 0.320826 0.531194 O\n0.251976 0.050434 0.915761 O\n0.320826 0.531194 0.090966 O\n0.590966 0.031194 0.820826 O\n0.427187 0.241334 0.602560 O\n0.915761 0.251976 0.050434 O\n0.602560 0.427187 0.241334 O\n0.006056 0.192005 0.378149 O\n0.241334 0.602560 0.427187 O\n0.927187 0.102560 0.741334 O\n0.192005 0.378149 0.006056 O\n0.820826 0.590966 0.031194 O\n0.050434 0.915761 0.251976 O\n0.751976 0.415761 0.550434 O\n0.031194 0.820826 0.590966 O\n0.415761 0.550434 0.751976 O\n0.102560 0.741334 0.927187 O\n0.550434 0.751976 0.415761 O\n0.378149 0.006056 0.192005 O\n0.692005 0.506056 0.878149 O\n0.741334 0.927187 0.102560 O\n0.878149 0.692005 0.506056 O\n0.506056 0.878149 0.692005 O\n",
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{
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"structure_string": "Ti75 O25\n1.0\n10.904464 0.659829 0.229149\n0.629932 12.376548 -0.124692\n0.257646 -0.061649 10.673425\nTi O\n75 25\ndirect\n0.542634 0.933747 0.490675 Ti\n0.134561 0.048452 0.603047 Ti\n0.691480 0.531233 0.566099 Ti\n0.853137 0.652638 0.148364 Ti\n0.508500 0.299881 0.599957 Ti\n0.160871 0.310502 0.945456 Ti\n0.573017 0.550663 0.344449 Ti\n0.987339 0.252145 0.171825 Ti\n0.699957 0.792300 0.838942 Ti\n0.231979 0.818055 0.190861 Ti\n0.033566 0.758168 0.743924 Ti\n0.761789 0.920119 0.625209 Ti\n0.119702 0.530705 0.791389 Ti\n0.089669 0.632154 0.270875 Ti\n0.264990 0.359994 0.663503 Ti\n0.902757 0.254673 0.419303 Ti\n0.969230 0.692499 0.492308 Ti\n0.951130 0.850375 0.276524 Ti\n0.689447 0.558883 0.870525 Ti\n0.874011 0.046139 0.137351 Ti\n0.294744 0.680679 0.714357 Ti\n0.749385 0.336000 0.672118 Ti\n0.303680 0.478081 0.984517 Ti\n0.989260 0.905732 0.553523 Ti\n0.961201 0.177181 0.935678 Ti\n0.224987 0.879056 0.836829 Ti\n0.050474 0.481957 0.079802 Ti\n0.719807 0.738936 0.390746 Ti\n0.937541 0.984177 0.818705 Ti\n0.191752 0.567401 0.510755 Ti\n0.249262 0.146174 0.154200 Ti\n0.624074 0.115632 0.729184 Ti\n0.868102 0.612350 0.705837 Ti\n0.371137 0.113983 0.609144 Ti\n0.874142 0.495170 0.344228 Ti\n0.697154 0.013907 0.948853 Ti\n0.348439 0.576112 0.221851 Ti\n0.657984 0.978231 0.264262 Ti\n0.066229 0.247397 0.713389 Ti\n0.582869 0.620143 0.119305 Ti\n0.415398 0.690089 0.928548 Ti\n0.117391 0.389766 0.306481 Ti\n0.659493 0.152460 0.465890 Ti\n0.331435 0.984265 0.340797 Ti\n0.914731 0.397073 0.855300 Ti\n0.394269 0.690032 0.444328 Ti\n0.424198 0.243069 0.898217 Ti\n0.694345 0.252689 0.942812 Ti\n0.912121 0.607112 0.927904 Ti\n0.438178 0.513986 0.596271 Ti\n0.874103 0.128632 0.637042 Ti\n0.171573 0.229117 0.455059 Ti\n0.891081 0.841930 0.010253 Ti\n0.261974 0.092422 0.868002 Ti\n0.428055 0.182618 0.355372 Ti\n0.537875 0.738278 0.642680 Ti\n0.475806 0.935016 0.777898 Ti\n0.392642 0.935436 0.047729 Ti\n0.164290 0.798882 0.422022 Ti\n0.776272 0.436190 0.111658 Ti\n0.518214 0.140961 0.107895 Ti\n0.651246 0.823081 0.079281 Ti\n0.728314 0.218105 0.209550 Ti\n0.125095 0.697570 0.980911 Ti\n0.093573 -0.006036 0.042526 Ti\n0.494055 0.806872 0.269577 Ti\n0.849701 0.030380 0.404543 Ti\n0.330524 0.874040 0.574297 Ti\n0.086935 0.028405 0.322431 Ti\n0.526987 0.406967 0.118232 Ti\n0.995863 0.419525 0.573534 Ti\n0.525490 0.436979 0.825755 Ti\n0.661533 0.367571 0.395053 Ti\n0.324344 0.322044 0.156298 Ti\n0.362500 0.401289 0.404776 Ti\n0.029028 0.757714 0.138112 O\n0.818029 0.399060 0.503311 O\n0.581720 0.278129 0.774136 O\n0.442736 0.103135 0.781719 O\n0.824661 0.343764 0.265726 O\n0.591906 0.137476 0.278541 O\n0.078945 0.913589 0.710208 O\n0.222031 0.508298 0.334549 O\n0.288793 0.988003 0.710412 O\n0.193399 0.582904 0.111383 O\n0.382069 0.097493 0.009985 O\n0.262147 0.605522 0.878921 O\n0.563346 0.907220 0.936857 O\n0.664473 0.812595 0.548163 O\n0.055444 0.861455 0.926644 O\n0.901092 0.682217 0.318159 O\n0.228750 0.984557 0.173408 O\n0.597600 0.697145 0.954333 O\n0.346564 0.261176 0.512622 O\n0.466587 0.600166 0.760379 O\n0.280409 0.804436 0.004438 O\n0.040535 0.590455 0.629883 O\n0.687914 0.654672 0.717353 O\n0.823278 0.614871 0.513200 O\n0.728323 0.395385 0.867664 O\n",
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"formula_full": "Ti75 O25",
"formula_reduced": "Ti3O",
"formula_anonymous": "AB3",
"energy": -843.74960302,
"energy_per_atom": -8.4374960302,
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"updated_at": "2021-11-28T01:34:57.381000Z",
"spacegroup": 1
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{
"id": "mp-1112003",
"created_at": "2022-09-04T14:40:15.981468Z",
"structure_string": "Cs2 Tl1 Sb1 Cl6\n1.0\n0.000000 5.726970 5.726970\n5.726970 0.000000 5.726970\n5.726970 5.726970 0.000000\nCs Tl Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n0.767290 0.232710 0.232710 Cl\n0.232710 0.232710 0.767290 Cl\n0.232710 0.767290 0.767290 Cl\n0.232710 0.767290 0.232710 Cl\n0.767290 0.232710 0.767290 Cl\n0.767290 0.767290 0.232710 Cl\n",
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"formula_full": "Cs2 Tl1 Sb1 Cl6",
"formula_reduced": "Cs2TlSbCl6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:47.706000Z",
"spacegroup": 225
},
{
"id": "mp-1183701",
"created_at": "2022-09-04T14:40:15.984872Z",
"structure_string": "Ce1 Ta1 O3\n1.0\n4.054684 0.000000 0.000000\n0.000000 4.054684 0.000000\n0.000000 0.000000 4.054684\nCe Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ce1 Ta1 O3",
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{
"id": "mp-31059",
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"structure_string": "Ba1 Al2 Ge2\n1.0\n-2.132570 2.132570 6.623236\n2.132570 -2.132570 6.623236\n2.132570 2.132570 -6.623236\nBa Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.634956 0.634956 0.000000 Ge\n0.365044 0.365044 0.000000 Ge\n",
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"spacegroup": 139
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{
"id": "mp-1029826",
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"structure_string": "Li12 Os2 N8\n1.0\n6.753612 0.000000 0.000000\n0.000000 6.753612 0.000000\n0.000000 0.000000 4.820928\nLi Os N\n12 2 8\ndirect\n0.500000 0.000000 0.611831 Li\n0.000000 0.500000 0.888169 Li\n0.000000 0.500000 0.388169 Li\n0.500000 0.000000 0.111831 Li\n0.210460 0.210460 0.500000 Li\n0.789540 0.789540 0.500000 Li\n0.710460 0.710460 0.000000 Li\n0.289540 0.289540 0.000000 Li\n0.210460 0.789540 0.500000 Li\n0.789540 0.210460 0.500000 Li\n0.710460 0.289540 0.000000 Li\n0.289540 0.710460 0.000000 Li\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.500000 0.248365 0.329539 N\n0.500000 0.751635 0.329539 N\n0.000000 0.748365 0.170461 N\n0.000000 0.251635 0.170461 N\n0.248365 0.500000 0.670461 N\n0.751635 0.500000 0.670461 N\n0.748365 0.000000 0.829539 N\n0.251635 0.000000 0.829539 N\n",
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{
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"structure_string": "Li4 Fe8 F28\n1.0\n5.103413 0.000000 0.000000\n0.000000 7.471013 0.000000\n0.000000 1.261386 12.943483\nLi Fe F\n4 8 28\ndirect\n0.254927 0.147082 0.071138 Li\n0.245073 0.647082 0.071138 Li\n0.754927 0.352918 0.928862 Li\n0.745073 0.852918 0.928862 Li\n0.752088 0.343601 0.181427 Fe\n0.747912 0.843601 0.181427 Fe\n0.247304 0.276202 0.393265 Fe\n0.252696 0.776202 0.393265 Fe\n0.747304 0.223798 0.606735 Fe\n0.752696 0.723798 0.606735 Fe\n0.252088 0.156399 0.818573 Fe\n0.247912 0.656399 0.818573 Fe\n0.054683 0.423220 0.105762 F\n0.559554 0.311623 0.057167 F\n0.895040 0.091753 0.176595 F\n0.445317 0.923220 0.105762 F\n0.940446 0.811623 0.057167 F\n0.604960 0.591753 0.176595 F\n0.937538 0.357697 0.313333 F\n0.443268 0.251556 0.263998 F\n0.562462 0.857697 0.313333 F\n0.056732 0.751556 0.263998 F\n0.366076 0.526123 0.391870 F\n0.133924 0.026123 0.391870 F\n0.550956 0.199408 0.478325 F\n0.050956 0.300592 0.521675 F\n0.949044 0.699408 0.478325 F\n0.449044 0.800592 0.521675 F\n0.866076 0.973877 0.608130 F\n0.633924 0.473877 0.608130 F\n0.943268 0.248444 0.736002 F\n0.437538 0.142303 0.686667 F\n0.556732 0.748444 0.736002 F\n0.062462 0.642303 0.686667 F\n0.395040 0.408247 0.823405 F\n0.059554 0.188377 0.942833 F\n0.554683 0.076780 0.894238 F\n0.104960 0.908247 0.823405 F\n0.440446 0.688377 0.942833 F\n0.945317 0.576780 0.894238 F\n",
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{
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"structure_string": "Sn4 S4 O16\n1.0\n5.417131 0.000000 0.000000\n0.000000 7.369508 0.000000\n0.000000 0.000000 9.115902\nSn S O\n4 4 16\ndirect\n0.750000 0.722195 0.290447 Sn\n0.250000 0.277805 0.709553 Sn\n0.250000 0.222195 0.209553 Sn\n0.750000 0.777805 0.790447 Sn\n0.750000 0.324032 0.917397 S\n0.250000 0.675968 0.082603 S\n0.250000 0.824032 0.582603 S\n0.750000 0.175968 0.417397 S\n0.750000 0.391479 0.068130 O\n0.250000 0.608521 0.931870 O\n0.250000 0.891479 0.431870 O\n0.750000 0.108521 0.568130 O\n0.750000 0.471820 0.803139 O\n0.250000 0.528180 0.196861 O\n0.250000 0.971820 0.696861 O\n0.750000 0.028180 0.303139 O\n0.975467 0.208711 0.890685 O\n0.475467 0.791289 0.109315 O\n0.024533 0.708711 0.609315 O\n0.524533 0.291289 0.390685 O\n0.024533 0.791289 0.109315 O\n0.524533 0.208711 0.890685 O\n0.975467 0.291289 0.390685 O\n0.475467 0.708711 0.609315 O\n",
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{
"id": "mp-985290",
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"structure_string": "Ba1 Ce1\n1.0\n1.958947 -3.392996 0.000000\n1.958947 3.392996 0.000000\n0.000000 0.000000 6.619631\nBa Ce\n1 1\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Ce\n",
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