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{
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{
"id": "mp-1102824",
"created_at": "2022-09-04T14:48:19.554937Z",
"structure_string": "K2 P2 O8\n1.0\n-4.137230 4.137230 3.489079\n4.137230 -4.137230 3.489079\n4.137230 4.137230 -3.489079\nK P O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.283270 0.833464 0.312252 O\n0.966730 0.778982 0.050193 O\n0.521212 0.971018 0.687748 O\n0.728788 0.916536 0.949807 O\n0.166536 0.478788 0.449807 O\n0.083464 0.033270 0.812252 O\n0.028982 0.716730 0.550193 O\n0.221018 0.271212 0.187748 O\n",
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{
"id": "mp-1025029",
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"structure_string": "Pr2 H2 Se2\n1.0\n2.031383 -3.518459 0.000000\n2.031383 3.518459 0.000000\n0.000000 0.000000 8.025771\nPr H Se\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Pr\n0.666667 0.333333 0.750000 Pr\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
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},
{
"id": "mp-1375332",
"created_at": "2022-09-04T14:48:19.610260Z",
"structure_string": "Ca4 Bi2 W2 O12\n1.0\n5.960142 0.000000 0.000000\n0.000000 5.674213 0.000000\n0.000000 5.584500 8.296021\nCa Bi W O\n4 2 2 12\ndirect\n0.443636 0.260744 0.751970 Ca\n0.943636 0.739256 0.748030 Ca\n0.556364 0.739256 0.248030 Ca\n0.056364 0.260744 0.251970 Ca\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.212340 0.408743 0.924697 O\n0.712340 0.591257 0.575303 O\n0.787660 0.591257 0.075303 O\n0.287660 0.408743 0.424697 O\n0.329976 0.727401 0.057111 O\n0.829976 0.272599 0.442889 O\n0.670024 0.272599 0.942889 O\n0.170024 0.727401 0.557111 O\n0.064485 0.147518 0.727718 O\n0.564485 0.852482 0.772282 O\n0.435515 0.147518 0.227718 O\n0.935515 0.852482 0.272282 O\n",
"nsites": 20,
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"elements": [
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"O"
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"chemical_system": "Bi-Ca-O-W",
"density": 6.73501417845539,
"density_atomic": 0.07128496022528759,
"volume": 280.56409005198844,
"volume_molar": 8.44798221247195,
"formula_full": "Ca4 Bi2 W2 O12",
"formula_reduced": "Ca2BiWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "mp-1199886",
"created_at": "2022-09-04T14:48:19.613795Z",
"structure_string": "Sn4 Mo30 Se38\n1.0\n19.384860 -4.915972 0.000000\n19.384860 4.915972 0.000000\n18.138177 0.000000 8.422952\nSn Mo Se\n4 30 38\ndirect\n0.883709 0.883709 0.883709 Sn\n0.383709 0.383709 0.383709 Sn\n0.116291 0.116291 0.116291 Sn\n0.616291 0.616291 0.616291 Sn\n0.813248 0.999855 0.127161 Mo\n0.127161 0.813248 0.999855 Mo\n0.999855 0.127161 0.813248 Mo\n0.627161 0.499855 0.313248 Mo\n0.313248 0.627161 0.499855 Mo\n0.499855 0.313248 0.627161 Mo\n0.186752 0.000145 0.872839 Mo\n0.872839 0.186752 0.000145 Mo\n0.000145 0.872839 0.186752 Mo\n0.372839 0.500145 0.686752 Mo\n0.686752 0.372839 0.500145 Mo\n0.500145 0.686752 0.372839 Mo\n0.640329 0.777474 0.950449 Mo\n0.950449 0.640329 0.777474 Mo\n0.777474 0.950449 0.640329 Mo\n0.450449 0.277474 0.140329 Mo\n0.140329 0.450449 0.277474 Mo\n0.277474 0.140329 0.450449 Mo\n0.359671 0.222526 0.049551 Mo\n0.049551 0.359671 0.222526 Mo\n0.222526 0.049551 0.359671 Mo\n0.549551 0.722526 0.859671 Mo\n0.859671 0.549551 0.722526 Mo\n0.722526 0.859671 0.549551 Mo\n0.590561 0.909439 0.750000 Mo\n0.750000 0.590561 0.909439 Mo\n0.909439 0.750000 0.590561 Mo\n0.250000 0.409439 0.090561 Mo\n0.090561 0.250000 0.409439 Mo\n0.409439 0.090561 0.250000 Mo\n0.942304 0.699306 0.306763 Se\n0.306763 0.942304 0.699306 Se\n0.699306 0.306763 0.942304 Se\n0.806763 0.199306 0.442304 Se\n0.442304 0.806763 0.199306 Se\n0.199306 0.442304 0.806763 Se\n0.057696 0.300694 0.693237 Se\n0.693237 0.057696 0.300694 Se\n0.300694 0.693237 0.057696 Se\n0.193237 0.800694 0.557696 Se\n0.557696 0.193237 0.800694 Se\n0.800694 0.557696 0.193237 Se\n0.453397 0.077917 0.826606 Se\n0.826606 0.453397 0.077917 Se\n0.077917 0.826606 0.453397 Se\n0.326606 0.577917 0.953397 Se\n0.953397 0.326606 0.577917 Se\n0.577917 0.953397 0.326606 Se\n0.546603 0.922083 0.173394 Se\n0.173394 0.546603 0.922083 Se\n0.922083 0.173394 0.546603 Se\n0.673394 0.422083 0.046603 Se\n0.046603 0.673394 0.422083 Se\n0.422083 0.046603 0.673394 Se\n0.057038 0.442962 0.750000 Se\n0.750000 0.057038 0.442962 Se\n0.442962 0.750000 0.057038 Se\n0.250000 0.942962 0.557038 Se\n0.557038 0.250000 0.942962 Se\n0.942962 0.557038 0.250000 Se\n0.944302 0.944302 0.944302 Se\n0.444302 0.444302 0.444302 Se\n0.055698 0.055698 0.055698 Se\n0.555698 0.555698 0.555698 Se\n0.825214 0.825214 0.825214 Se\n0.325214 0.325214 0.325214 Se\n0.174786 0.174786 0.174786 Se\n0.674786 0.674786 0.674786 Se\n",
"nsites": 72,
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"elements": [
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"Mo",
"Se"
],
"chemical_system": "Mo-Se-Sn",
"density": 6.571993238671073,
"density_atomic": 0.04485037778573181,
"volume": 1605.337648301934,
"volume_molar": 13.427179563057805,
"formula_full": "Sn4 Mo30 Se38",
"formula_reduced": "Sn2Mo15Se19",
"formula_anonymous": "A2B15C19",
"energy": -525.42405882,
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"updated_at": "2021-11-28T01:38:56.379000Z",
"spacegroup": 167
},
{
"id": "mp-1212027",
"created_at": "2022-09-04T14:48:19.432055Z",
"structure_string": "La8 Mg2 Si8 C8 O44\n1.0\n5.550576 0.000000 0.000000\n0.000000 11.919186 0.000000\n0.000000 6.158446 12.946823\nLa Mg Si C O\n8 2 8 8 44\ndirect\n0.034486 0.757947 0.549945 La\n0.965514 0.242053 0.450055 La\n0.534486 0.242053 0.950055 La\n0.465514 0.757947 0.049945 La\n0.008600 0.234833 0.737472 La\n0.991400 0.765167 0.262528 La\n0.508600 0.765167 0.762528 La\n0.491400 0.234833 0.237472 La\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.994419 0.947603 0.662595 Si\n0.005581 0.052397 0.337405 Si\n0.494419 0.052397 0.837405 Si\n0.505581 0.947603 0.162595 Si\n0.999131 0.761113 0.909780 Si\n0.000869 0.238887 0.090220 Si\n0.499131 0.238887 0.590220 Si\n0.500869 0.761113 0.409780 Si\n0.336940 0.461602 0.011474 C\n0.663060 0.538398 0.988526 C\n0.836940 0.538398 0.488526 C\n0.163060 0.461602 0.511474 C\n0.014675 0.408301 0.835753 C\n0.985325 0.591699 0.164247 C\n0.514675 0.591699 0.664247 C\n0.485325 0.408301 0.335753 C\n0.991320 0.832979 0.981651 O\n0.008680 0.167021 0.018349 O\n0.491320 0.167021 0.518349 O\n0.508680 0.832979 0.481651 O\n0.236175 0.339055 0.557207 O\n0.763825 0.660945 0.442793 O\n0.736175 0.660945 0.942793 O\n0.263825 0.339055 0.057207 O\n0.776764 0.913176 0.602258 O\n0.223236 0.086824 0.397742 O\n0.276764 0.086824 0.897742 O\n0.723236 0.913176 0.102258 O\n0.933039 0.844059 0.785770 O\n0.066961 0.155941 0.214230 O\n0.433039 0.155941 0.714230 O\n0.566961 0.844059 0.285770 O\n0.254487 0.697512 0.916245 O\n0.745513 0.302488 0.083755 O\n0.754487 0.302488 0.583755 O\n0.245513 0.697512 0.416245 O\n0.244275 0.899889 0.628188 O\n0.755725 0.100111 0.371812 O\n0.744275 0.100111 0.871812 O\n0.255725 0.899889 0.128188 O\n0.217795 0.357481 0.821203 O\n0.782205 0.642519 0.178797 O\n0.717795 0.642519 0.678797 O\n0.282205 0.357481 0.321203 O\n0.499790 0.909998 0.856167 O\n0.500210 0.090002 0.143833 O\n0.999790 0.090002 0.643833 O\n0.000210 0.909998 0.356167 O\n0.505478 0.511689 0.631773 O\n0.494522 0.488311 0.368227 O\n0.005478 0.488311 0.868227 O\n0.994522 0.511689 0.131773 O\n0.009633 0.504033 0.568591 O\n0.990367 0.495967 0.431409 O\n0.509633 0.495967 0.931409 O\n0.490367 0.504033 0.068591 O\n0.314627 0.639933 0.686762 O\n0.685373 0.360067 0.313238 O\n0.814627 0.360067 0.813238 O\n0.185373 0.639933 0.186762 O\n",
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"formula_full": "La8 Mg2 Si8 C8 O44",
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{
"id": "mp-1233972",
"created_at": "2022-09-04T14:48:19.438166Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n6.975222 -0.089078 -2.558218\n-0.724316 7.806115 -1.477525\n0.052214 0.040858 10.679672\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.758010 0.078311 0.773812 K\n0.198223 0.003431 0.207103 K\n0.416621 0.591914 0.206690 Mg\n0.661286 0.298224 0.334106 Fe\n0.329044 0.682454 0.666024 Fe\n0.517654 0.482199 0.973733 Fe\n0.002965 0.002890 0.505093 Fe\n0.624058 0.731763 0.487673 P\n0.340663 0.292496 0.500869 P\n0.303332 0.074199 0.814433 P\n0.698891 0.904558 0.192249 P\n0.074329 0.602906 0.863771 P\n0.949155 0.402448 0.155227 P\n0.647384 0.574915 0.391997 O\n0.255520 0.449015 0.553290 O\n0.774988 0.881845 0.531717 O\n0.222714 0.122391 0.481346 O\n0.579718 0.044750 0.224342 O\n0.410463 0.925048 0.775500 O\n0.434144 0.239867 0.865788 O\n0.580998 0.728136 0.138736 O\n0.896028 0.905004 0.301552 O\n0.104884 0.081959 0.709482 O\n0.902802 0.338708 0.263143 O\n0.119089 0.652321 0.749134 O\n0.816938 0.477436 0.045915 O\n0.229716 0.571544 0.988684 O\n0.396495 0.297247 0.377222 O\n0.551245 0.707926 0.599059 O\n0.849762 0.198443 0.487740 F\n0.143788 0.789154 0.526272 F\n0.489573 0.377691 0.143122 F\n0.505394 0.606223 0.822375 F\n0.755699 0.940066 0.066699 F\n0.249382 0.034755 0.940603 F\n0.920301 0.443732 0.805578 F\n0.141633 0.537751 0.225975 F\n0.538641 0.283232 0.620895 F\n0.431115 0.792728 0.369523 F\n0.044844 0.258544 0.082073 F\n0.953941 0.741774 0.912705 F\n",
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"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
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{
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"structure_string": "Na2 Al1 Hg1 F6\n1.0\n0.000000 4.317932 4.317932\n4.317932 0.000000 4.317932\n4.317932 4.317932 0.000000\nNa Al Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.788347 0.211653 0.211653 F\n0.211653 0.211653 0.788347 F\n0.211653 0.788347 0.788347 F\n0.211653 0.788347 0.211653 F\n0.788347 0.211653 0.788347 F\n0.788347 0.788347 0.211653 F\n",
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},
{
"id": "mp-1235608",
"created_at": "2022-09-04T14:48:19.445106Z",
"structure_string": "Sr2 Li1 Cu1 Br1 O2\n1.0\n4.117372 -0.014543 9.290120\n1.955022 3.623652 9.290120\n-0.024192 -0.014379 10.158920\nSr Li Cu Br O\n2 1 1 1 2\ndirect\n0.228467 0.228467 0.229625 Sr\n0.763682 0.763682 0.763414 Sr\n0.633264 0.633264 0.635092 Li\n0.502844 0.502844 0.503341 Cu\n0.999705 0.999705 0.001627 Br\n0.439896 0.439896 0.439856 O\n0.569642 0.569642 0.570795 O\n",
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{
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}