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{
"id": "mp-755246",
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"structure_string": "Ni4 I8 O24\n1.0\n-0.000500 0.000422 5.321034\n-0.009590 9.359082 0.000745\n-10.973140 0.012612 0.001037\nNi I O\n4 8 24\ndirect\n0.414331 0.746873 0.383442 Ni\n0.914453 0.253074 0.616668 Ni\n0.414405 0.746719 0.883231 Ni\n0.914192 0.253170 0.116696 Ni\n0.488403 0.933774 0.631621 I\n0.488384 0.933773 0.131629 I\n0.988402 0.066303 0.368446 I\n0.988367 0.066232 0.868449 I\n0.016273 0.599854 0.635439 I\n0.016033 0.599960 0.135372 I\n0.516324 0.400199 0.364667 I\n0.516117 0.400081 0.864693 I\n0.202509 0.919471 0.825178 O\n0.202472 0.919484 0.325203 O\n0.702488 0.080500 0.174840 O\n0.702479 0.080497 0.674816 O\n0.202160 0.599763 0.777621 O\n0.202042 0.599901 0.277545 O\n0.702021 0.400121 0.222388 O\n0.701960 0.400049 0.722461 O\n0.632856 0.799794 0.733458 O\n0.632783 0.799806 0.233462 O\n0.132822 0.200205 0.266539 O\n0.132790 0.200185 0.766555 O\n0.131135 0.430696 0.571764 O\n0.130985 0.430707 0.071698 O\n0.631232 0.569443 0.428048 O\n0.631641 0.569341 0.927977 O\n0.203981 0.727676 0.544803 O\n0.202956 0.728064 0.044600 O\n0.704320 0.272512 0.455260 O\n0.702858 0.271844 0.955421 O\n0.146099 0.122049 0.510533 O\n0.145880 0.122085 0.010513 O\n0.645942 0.877920 0.489497 O\n0.645902 0.877873 0.989467 O\n",
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"formula_full": "Ni4 I8 O24",
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{
"id": "mp-861039",
"created_at": "2022-09-04T14:46:29.100419Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.019365 0.000000 0.000000\n0.000000 6.076377 0.000000\n0.000000 0.000000 11.301989\nLi Fe Si O\n4 4 4 16\ndirect\n0.243019 0.010032 0.172631 Li\n0.743019 0.510032 0.327369 Li\n0.243019 0.489968 0.672631 Li\n0.743019 0.989968 0.827369 Li\n0.744589 0.259961 0.077973 Fe\n0.244589 0.759961 0.422027 Fe\n0.744589 0.240039 0.577973 Fe\n0.244589 0.740039 0.922027 Fe\n0.748610 0.759914 0.083304 Si\n0.248610 0.259914 0.416696 Si\n0.748610 0.740086 0.583304 Si\n0.248610 0.240086 0.916696 Si\n0.119449 0.244435 0.051997 O\n0.076252 0.770157 0.071625 O\n0.667676 0.533516 0.155353 O\n0.642765 0.985293 0.150775 O\n0.142765 0.485293 0.349225 O\n0.167676 0.033516 0.344647 O\n0.576252 0.270157 0.428375 O\n0.619449 0.744435 0.448003 O\n0.119449 0.255565 0.551997 O\n0.076252 0.729843 0.571625 O\n0.667676 0.966484 0.655353 O\n0.642765 0.514707 0.650775 O\n0.142765 0.014707 0.849225 O\n0.167676 0.466484 0.844647 O\n0.576252 0.229843 0.928375 O\n0.619449 0.755565 0.948003 O\n",
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"formula_full": "Li4 Fe4 Si4 O16",
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},
{
"id": "mp-731671",
"created_at": "2022-09-04T14:40:59.094482Z",
"structure_string": "Mo2 H4 Cl4 O6\n1.0\n3.929883 0.000000 0.000000\n0.000000 7.889991 0.000000\n0.000000 0.000000 9.263968\nMo H Cl O\n2 4 4 6\ndirect\n0.661799 0.794933 0.500000 Mo\n0.338201 0.294933 0.000000 Mo\n0.842825 0.452642 0.584886 H\n0.842825 0.452642 0.415114 H\n0.157175 0.952642 0.915114 H\n0.157175 0.952642 0.084886 H\n0.749895 0.736170 0.746424 Cl\n0.749895 0.736170 0.253576 Cl\n0.250105 0.236170 0.753576 Cl\n0.250105 0.236170 0.246424 Cl\n0.724313 0.495609 0.500000 O\n0.275687 0.995609 0.000000 O\n0.699552 0.009793 0.500000 O\n0.300448 0.509793 0.000000 O\n0.214851 0.764841 0.500000 O\n0.785149 0.264841 0.000000 O\n",
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"formula_full": "Mo2 H4 Cl4 O6",
"formula_reduced": "MoH2Cl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -95.465413,
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"spacegroup": 31
},
{
"id": "mp-990436",
"created_at": "2022-09-04T14:45:29.818768Z",
"structure_string": "Sc2 Cl2 O2\n1.0\n4.320721 0.000000 0.000000\n0.000000 4.320721 0.000000\n0.000000 0.000000 5.644592\nSc Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.282743 Sc\n0.500000 0.000000 0.717257 Sc\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.500000 0.598889 O\n0.500000 0.000000 0.401111 O\n",
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"volume": 105.37679932227883,
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"formula_full": "Sc2 Cl2 O2",
"formula_reduced": "ScClO",
"formula_anonymous": "ABC",
"energy": -41.75167305,
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"updated_at": "2021-11-28T01:37:00.612000Z",
"spacegroup": 129
},
{
"id": "mp-1101990",
"created_at": "2022-09-04T14:47:18.102299Z",
"structure_string": "Sr1 Gd2 Sc2 O7\n1.0\n4.045618 0.000000 0.000000\n0.000000 4.045618 0.000000\n-2.022809 -2.022809 10.178101\nSr Gd Sc O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.683408 0.683408 0.366816 Gd\n0.316592 0.316592 0.633184 Gd\n0.898095 0.898095 0.796190 Sc\n0.101905 0.101905 0.203810 Sc\n0.000000 0.000000 0.000000 O\n0.788846 0.788846 0.577692 O\n0.211154 0.211154 0.422308 O\n0.387010 0.887010 0.774020 O\n0.112990 0.612990 0.225980 O\n0.612990 0.112990 0.225980 O\n0.887010 0.387010 0.774020 O\n",
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"elements": [
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],
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"density": 6.021010660120172,
"density_atomic": 0.0720351963079781,
"volume": 166.5852335391077,
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"formula_full": "Sr1 Gd2 Sc2 O7",
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{
"id": "mp-1214317",
"created_at": "2022-09-04T14:45:39.782535Z",
"structure_string": "Ca12 Ga8 Sn12 O48\n1.0\n-6.461407 6.461407 6.461407\n6.461407 -6.461407 6.461407\n6.461407 6.461407 -6.461407\nCa Ga Sn O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.250000 0.625000 0.375000 Sn\n0.750000 0.375000 0.625000 Sn\n0.750000 0.875000 0.125000 Sn\n0.375000 0.250000 0.625000 Sn\n0.625000 0.750000 0.375000 Sn\n0.250000 0.125000 0.875000 Sn\n0.125000 0.750000 0.875000 Sn\n0.875000 0.250000 0.125000 Sn\n0.625000 0.375000 0.250000 Sn\n0.375000 0.625000 0.750000 Sn\n0.875000 0.125000 0.750000 Sn\n0.125000 0.875000 0.250000 Sn\n0.473887 0.378744 0.302838 O\n0.526113 0.621256 0.697162 O\n0.575906 0.171050 0.197162 O\n0.924094 0.121256 0.595143 O\n0.302838 0.473887 0.378744 O\n0.328950 0.924094 0.302838 O\n0.424094 0.828950 0.802838 O\n0.075906 0.878744 0.404857 O\n0.697162 0.526113 0.621256 O\n0.671050 0.075906 0.697162 O\n0.026113 0.328950 0.904857 O\n0.197162 0.575906 0.171050 O\n0.121256 0.026113 0.197162 O\n0.973887 0.671050 0.095143 O\n0.802838 0.424094 0.828950 O\n0.878744 0.973887 0.802838 O\n0.595143 0.924094 0.121256 O\n0.171050 0.473887 0.595143 O\n0.404857 0.075906 0.878744 O\n0.828950 0.526113 0.404857 O\n0.904857 0.026113 0.328950 O\n0.378744 0.575906 0.904857 O\n0.095143 0.973887 0.671050 O\n0.621256 0.424094 0.095143 O\n0.378744 0.302838 0.473887 O\n0.575906 0.904857 0.378744 O\n0.621256 0.697162 0.526113 O\n0.424094 0.095143 0.621256 O\n0.121256 0.595143 0.924094 O\n0.026113 0.197162 0.121256 O\n0.878744 0.404857 0.075906 O\n0.973887 0.802838 0.878744 O\n0.328950 0.904857 0.026113 O\n0.924094 0.302838 0.328950 O\n0.671050 0.095143 0.973887 O\n0.075906 0.697162 0.671050 O\n0.171050 0.197162 0.575906 O\n0.473887 0.595143 0.171050 O\n0.828950 0.802838 0.424094 O\n0.526113 0.404857 0.828950 O\n0.302838 0.328950 0.924094 O\n0.697162 0.671050 0.075906 O\n0.197162 0.121256 0.026113 O\n0.802838 0.878744 0.973887 O\n0.904857 0.378744 0.575906 O\n0.095143 0.621256 0.424094 O\n0.595143 0.171050 0.473887 O\n0.404857 0.828950 0.526113 O\n",
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"formula_full": "Ca12 Ga8 Sn12 O48",
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{
"id": "mp-759651",
"created_at": "2022-09-04T14:41:28.441914Z",
"structure_string": "Sc4 H24 Br12 N8\n1.0\n7.346741 0.000000 0.000000\n-3.486008 9.733459 0.000000\n-0.157094 -3.342109 11.090429\nSc H Br N\n4 24 12 8\ndirect\n0.167726 0.798837 0.197515 Sc\n0.312170 0.222581 0.303526 Sc\n0.687830 0.777419 0.696474 Sc\n0.832274 0.201163 0.802485 Sc\n0.069201 0.837391 0.434686 H\n0.149873 0.896949 0.995178 H\n0.083198 0.720945 0.945203 H\n0.155263 0.705421 0.407137 H\n0.307121 0.873350 0.444645 H\n0.317139 0.821403 0.975507 H\n0.280762 0.644710 0.666021 H\n0.282887 0.556319 0.150808 H\n0.364195 0.545336 0.560906 H\n0.371114 0.532895 0.700141 H\n0.441236 0.673456 0.095474 H\n0.462127 0.690567 0.241313 H\n0.537873 0.309433 0.758687 H\n0.558764 0.326544 0.904526 H\n0.628886 0.467105 0.299859 H\n0.635805 0.454664 0.439094 H\n0.717113 0.443681 0.849192 H\n0.719238 0.355290 0.333979 H\n0.682861 0.178597 0.024493 H\n0.692879 0.126650 0.555355 H\n0.844737 0.294579 0.592863 H\n0.916802 0.279055 0.054797 H\n0.850127 0.103051 0.004822 H\n0.930799 0.162609 0.565314 H\n0.144580 0.422058 0.861566 Br\n0.126521 0.402246 0.345456 Br\n0.013550 0.012211 0.756761 Br\n0.491504 0.971497 0.742018 Br\n0.335693 0.220461 0.532501 Br\n0.342668 0.228507 0.077693 Br\n0.657332 0.771493 0.922307 Br\n0.664307 0.779539 0.467499 Br\n0.508496 0.028503 0.257982 Br\n0.986450 0.987789 0.243239 Br\n0.873479 0.597754 0.654544 Br\n0.855420 0.577942 0.138434 Br\n0.177140 0.804541 0.395929 N\n0.181982 0.810712 0.004051 N\n0.362122 0.663016 0.167627 N\n0.390499 0.604081 0.650183 N\n0.609501 0.395919 0.349817 N\n0.637878 0.336984 0.832373 N\n0.818018 0.189288 0.995949 N\n0.822860 0.195459 0.604071 N\n",
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"formula_full": "Sc4 H24 Br12 N8",
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{
"id": "mp-752925",
"created_at": "2022-09-04T14:44:55.230426Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n0.000000 4.539481 0.000000\n-0.000001 -0.000001 8.599942\n4.539482 0.000000 0.000000\nLi Fe Si O\n2 2 2 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.750000 0.500000 Fe\n0.500000 0.250000 0.000000 Fe\n0.000000 0.999999 0.000000 Si\n0.500000 0.500001 0.500000 Si\n0.238176 0.108297 0.183158 O\n0.738175 0.608294 0.683159 O\n0.316841 0.391703 0.738176 O\n0.816841 0.891706 0.238175 O\n0.761824 0.108297 0.816841 O\n0.261825 0.608294 0.316840 O\n0.683158 0.391703 0.261824 O\n0.183159 0.891706 0.761825 O\n",
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"volume": 177.21807848428844,
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{
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"structure_string": "Sr1 Sm1 Hf1 Cr1 O6\n1.0\n0.000000 -4.008193 -4.008193\n4.008193 -0.000000 -4.008193\n4.008193 -4.008193 0.000000\nSr Sm Hf Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Hf\n0.000000 -0.000000 -0.000000 Cr\n0.754357 0.245643 0.245643 O\n0.245643 0.754357 0.754357 O\n0.754357 0.245643 0.754357 O\n0.245643 0.754357 0.245643 O\n0.754357 0.754357 0.245643 O\n0.245643 0.245643 0.754357 O\n",
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