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{
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{
"id": "mp-1076931",
"created_at": "2022-09-04T14:46:59.516203Z",
"structure_string": "Eu1 Si2 Pt2\n1.0\n-2.133703 2.133703 4.995163\n2.133703 -2.133703 4.995163\n2.133703 2.133703 -4.995163\nEu Si Pt\n1 2 2\ndirect\n0.500000 0.500000 0.000000 Eu\n0.877700 0.877700 0.000000 Si\n0.122300 0.122300 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
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"formula_full": "Eu1 Si2 Pt2",
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{
"id": "mp-696842",
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"structure_string": "Na2 H6 Se4 O12\n1.0\n5.959377 0.000000 0.000000\n0.000000 4.689991 0.000000\n0.000000 3.988990 10.490830\nNa H Se O\n2 6 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 H\n0.527180 0.800759 0.308052 H\n0.027180 0.199241 0.191948 H\n0.000000 0.000000 0.500000 H\n0.972820 0.800759 0.808052 H\n0.472820 0.199241 0.691948 H\n0.092039 0.698121 0.343916 Se\n0.592039 0.301879 0.156084 Se\n0.407961 0.698121 0.843916 Se\n0.907961 0.301879 0.656084 Se\n0.655438 0.466560 0.651273 O\n0.631840 0.152367 0.034753 O\n0.146140 0.033687 0.201440 O\n0.646140 0.966313 0.298560 O\n0.131840 0.847633 0.465247 O\n0.155438 0.533440 0.848727 O\n0.844562 0.466560 0.151273 O\n0.868160 0.152367 0.534753 O\n0.353860 0.033687 0.701440 O\n0.853860 0.966313 0.798560 O\n0.368160 0.847633 0.965247 O\n0.344562 0.533440 0.348727 O\n",
"nsites": 24,
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"elements": [
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"volume": 293.2126609812488,
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"formula_full": "Na2 H6 Se4 O12",
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"updated_at": "2021-11-28T01:37:45.871000Z",
"spacegroup": 14
},
{
"id": "mp-1221911",
"created_at": "2022-09-04T14:46:59.519957Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.461503 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 3.812119 10.401903\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.421779 0.957499 0.361835 Na\n0.921779 0.042501 0.638165 Na\n0.568638 0.300573 0.125964 Na\n0.068638 0.699427 0.874036 Na\n0.221383 0.299528 0.158547 Ca\n0.721383 0.700472 0.841453 Ca\n0.190487 0.802354 0.149899 Ca\n0.690487 0.197646 0.850101 Ca\n0.426968 0.433273 0.367312 Ca\n0.926968 0.566727 0.632688 Ca\n0.805775 0.955677 0.349365 Ca\n0.305775 0.044323 0.650635 Ca\n0.809173 0.458648 0.349604 Zr\n0.309173 0.541352 0.650396 Zr\n0.557638 0.794529 0.116813 Nb\n0.057638 0.205471 0.883187 Nb\n0.124848 0.372016 0.430577 Si\n0.624848 0.627984 0.569423 Si\n0.878415 0.804388 0.076627 Si\n0.378415 0.195612 0.923373 Si\n0.125030 0.935472 0.434271 Si\n0.625030 0.064528 0.565729 Si\n0.874013 0.382531 0.070534 Si\n0.374013 0.617469 0.929466 Si\n0.002865 0.937683 0.015902 O\n0.502865 0.062317 0.984098 O\n0.007896 0.312185 0.017928 O\n0.507896 0.687815 0.982072 O\n0.980732 0.859863 0.470542 O\n0.480732 0.140137 0.529458 O\n0.976828 0.408278 0.466151 O\n0.476828 0.591722 0.533849 O\n0.900991 0.614291 0.034742 O\n0.400991 0.385709 0.965258 O\n0.739916 0.891884 0.014716 O\n0.239916 0.108116 0.985284 O\n0.168752 0.975819 0.287362 O\n0.668752 0.024181 0.712638 O\n0.142760 0.136054 0.471554 O\n0.642760 0.863946 0.528446 O\n0.400830 0.267938 0.249865 O\n0.900830 0.732062 0.750135 O\n0.880065 0.738380 0.233670 O\n0.380065 0.261620 0.766330 O\n0.734869 0.589172 0.473284 O\n0.234869 0.410828 0.526716 O\n0.747943 0.355811 0.995851 O\n0.247943 0.644189 0.004149 O\n0.641262 0.567473 0.230047 O\n0.141262 0.432527 0.769953 O\n0.163468 0.487236 0.283702 O\n0.663468 0.512764 0.716298 O\n0.863322 0.291565 0.228947 O\n0.363322 0.708435 0.771053 O\n0.731057 0.198950 0.460240 O\n0.231057 0.801050 0.539760 O\n0.410086 0.762982 0.212160 O\n0.910086 0.237018 0.787840 O\n0.626211 0.962125 0.227295 F\n0.126211 0.037875 0.772705 F\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Ca-F-Na-Nb-O-Si-Zr",
"density": 3.2596711543697348,
"density_atomic": 0.07419267800954146,
"volume": 808.7051392360278,
"volume_molar": 8.11689363635793,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
"formula_reduced": "Na2Ca4ZrNbSi4O17F",
"formula_anonymous": "ABCD2E4F4G17",
"energy": -471.56202743,
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"total_magnetization": 9.43e-05,
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"updated_at": "2021-11-28T01:37:45.909000Z",
"spacegroup": 4
},
{
"id": "mp-1238894",
"created_at": "2022-09-04T14:46:59.520034Z",
"structure_string": "K1 Cr2 S4\n1.0\n3.510968 0.000000 0.000000\n0.000000 5.915665 0.000000\n0.000000 0.042998 7.636874\nK Cr S\n1 2 4\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.837001 0.326682 S\n0.500000 0.335815 0.326422 S\n0.500000 0.664185 0.673578 S\n0.000000 0.162999 0.673318 S\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Cr-K-S",
"density": 2.840754183502895,
"density_atomic": 0.04413183353068332,
"volume": 158.6156622097549,
"volume_molar": 13.645797779539382,
"formula_full": "K1 Cr2 S4",
"formula_reduced": "K(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -44.69456679,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:46.062000Z",
"spacegroup": 10
},
{
"id": "mp-1220290",
"created_at": "2022-09-04T14:46:59.526607Z",
"structure_string": "Nd2 Ge3\n1.0\n4.139853 0.000000 0.000000\n0.000000 4.197201 0.000000\n2.069926 2.098600 7.220027\nNd Ge\n2 3\ndirect\n0.748816 0.248816 0.502367 Nd\n0.002122 0.002122 0.995757 Nd\n0.404046 0.404046 0.191908 Ge\n0.183347 0.683347 0.633305 Ge\n0.576668 0.576668 0.846664 Ge\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Ge-Nd",
"density": 6.702899615677929,
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"volume": 125.45371013995974,
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"formula_full": "Nd2 Ge3",
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"formula_anonymous": "A2B3",
"energy": -26.83360133,
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"updated_at": "2021-11-28T01:37:44.175000Z",
"spacegroup": 44
},
{
"id": "mp-754761",
"created_at": "2022-09-04T14:46:59.526978Z",
"structure_string": "Sr8 Hf4 O16\n1.0\n5.837877 0.000000 0.000000\n0.000000 5.837877 0.000000\n0.000000 0.000000 12.674718\nSr Hf O\n8 4 16\ndirect\n0.263552 0.763552 0.101708 Sr\n0.263552 0.236448 0.601708 Sr\n0.736448 0.763552 0.601708 Sr\n0.736448 0.236448 0.101708 Sr\n0.763552 0.263552 0.398292 Sr\n0.763552 0.736448 0.898292 Sr\n0.236448 0.263552 0.898292 Sr\n0.236448 0.736448 0.398292 Sr\n0.250000 0.750000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.750000 0.250000 0.750000 Hf\n0.750000 0.750000 0.250000 Hf\n0.287318 0.212682 0.086829 O\n0.287318 0.787318 0.586829 O\n0.500000 0.000000 0.771217 O\n0.500000 0.000000 0.271217 O\n0.500000 0.500000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.712682 0.212682 0.586829 O\n0.712682 0.787318 0.086829 O\n0.787318 0.287318 0.913171 O\n0.787318 0.712682 0.413171 O\n0.000000 0.000000 0.250000 O\n0.000000 0.500000 0.228783 O\n0.000000 0.000000 0.750000 O\n0.000000 0.500000 0.728783 O\n0.212682 0.712682 0.913171 O\n0.212682 0.287318 0.413171 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.423238872297664,
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"volume": 431.9646289280415,
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"formula_full": "Sr8 Hf4 O16",
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"spacegroup": 138
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{
"id": "mp-505600",
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"structure_string": "Ta12 Si4 Ni8\n1.0\n0.000000 5.594824 5.594824\n5.594824 0.000000 5.594824\n5.594824 5.594824 0.000000\nTa Si Ni\n12 4 8\ndirect\n0.701974 0.298026 0.701974 Ta\n0.951974 0.548026 0.548026 Ta\n0.548026 0.951974 0.951974 Ta\n0.951974 0.548026 0.951974 Ta\n0.548026 0.548026 0.951974 Ta\n0.951974 0.951974 0.548026 Ta\n0.701974 0.701974 0.298026 Ta\n0.298026 0.701974 0.701974 Ta\n0.701974 0.298026 0.298026 Ta\n0.298026 0.298026 0.701974 Ta\n0.548026 0.951974 0.548026 Ta\n0.298026 0.701974 0.298026 Ta\n0.125000 0.125000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.332639 0.332639 0.332639 Ni\n0.247918 0.917361 0.917361 Ni\n0.917361 0.247918 0.917361 Ni\n0.917361 0.917361 0.247918 Ni\n0.332639 0.002082 0.332639 Ni\n0.332639 0.332639 0.002082 Ni\n0.002082 0.332639 0.332639 Ni\n0.917361 0.917361 0.917361 Ni\n",
"nsites": 24,
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"elements": [
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],
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"density": 13.052918686976206,
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"volume": 350.2589837394534,
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"formula_full": "Ta12 Si4 Ni8",
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{
"id": "mp-1355120",
"created_at": "2022-09-04T14:46:59.530376Z",
"structure_string": "Li6 Mn3 Nb1 P6 O24\n1.0\n-8.785543 0.000000 0.000000\n4.310755 7.724986 0.000000\n-0.044308 -5.027909 -7.298546\nLi Mn Nb P O\n6 3 1 6 24\ndirect\n0.026293 0.990011 0.966178 Li\n0.163286 0.646782 0.269460 Li\n0.502096 0.509897 0.528691 Li\n0.837109 0.356072 0.688123 Li\n0.311473 0.165383 0.356421 Li\n0.644128 0.693704 0.159046 Li\n0.146522 0.854152 0.849877 Mn\n0.364373 0.650325 0.650857 Mn\n0.657470 0.347356 0.345375 Mn\n0.846969 0.146611 0.149867 Nb\n0.754669 0.565577 0.945007 P\n0.050934 0.246434 0.555967 P\n0.437738 0.951121 0.252767 P\n0.540397 0.046765 0.753704 P\n0.957156 0.745667 0.449725 P\n0.248599 0.465125 0.047381 P\n0.264105 0.486522 0.874877 O\n0.532514 0.884427 0.730709 O\n0.927127 0.742076 0.934017 O\n0.110249 0.715365 0.441676 O\n0.606796 0.561888 0.763109 O\n0.820607 0.393101 0.026860 O\n0.083411 0.086576 0.739138 O\n0.223379 0.410770 0.524213 O\n0.439887 0.760953 0.400260 O\n0.384168 0.004212 0.815924 O\n0.734470 0.103248 0.905844 O\n0.011466 0.797734 0.611289 O\n0.966953 0.171962 0.391754 O\n0.252330 0.926418 0.100761 O\n0.603510 0.024479 0.179121 O\n0.550744 0.228957 0.585368 O\n0.773018 0.581385 0.440496 O\n0.899887 0.906531 0.258614 O\n0.199135 0.621405 0.027560 O\n0.417545 0.446398 0.222229 O\n0.902380 0.300024 0.544787 O\n0.093926 0.269619 0.101898 O\n0.467920 0.096659 0.319326 O\n0.694259 0.547308 0.091725 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 495.3391553870365,
"volume_molar": 7.457505294200616,
"formula_full": "Li6 Mn3 Nb1 P6 O24",
"formula_reduced": "Li6Mn3Nb(PO4)6",
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"energy": -179.12720208000002,
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"spacegroup": 1
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{
"id": "mp-1093921",
"created_at": "2022-09-04T14:46:59.531307Z",
"structure_string": "Y2 Hg1 Ir1\n1.0\n-5.638035 6.269078 8.531216\n5.638035 -6.269078 8.531216\n5.638035 6.269078 -8.531216\nY Hg Ir\n2 1 1\ndirect\n0.000000 0.216351 0.216351 Y\n0.000000 0.783649 0.783649 Y\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-36235",
"created_at": "2022-09-04T14:46:59.540514Z",
"structure_string": "Na2 Sc4 I12\n1.0\n3.897762 -6.751121 0.000000\n3.897762 6.751121 0.000000\n0.000000 0.000000 13.768406\nNa Sc I\n2 4 12\ndirect\n0.333333 0.666667 0.870995 Na\n0.666667 0.333333 0.370995 Na\n0.000000 0.000000 0.125897 Sc\n0.000000 0.000000 0.376435 Sc\n0.000000 0.000000 0.625897 Sc\n0.000000 0.000000 0.876435 Sc\n0.992151 0.691433 0.001440 I\n0.297139 0.985734 0.250694 I\n0.014266 0.311405 0.250694 I\n0.308567 0.300718 0.001440 I\n0.300718 0.308567 0.501440 I\n0.699282 0.007849 0.001440 I\n0.311405 0.014266 0.750694 I\n0.688595 0.702861 0.250694 I\n0.702861 0.688595 0.750694 I\n0.007849 0.699282 0.501440 I\n0.691433 0.992151 0.501440 I\n0.985734 0.297139 0.750694 I\n",
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