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{
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{
"id": "mp-1341046",
"created_at": "2022-09-04T14:48:30.814575Z",
"structure_string": "Cr4 S10\n1.0\n4.247657 0.000076 -0.000046\n0.000132 6.639040 0.001313\n-0.000141 -0.009367 13.550466\nCr S\n4 10\ndirect\n0.018559 0.092271 0.148171 Cr\n0.518580 0.906546 0.352855 Cr\n0.518573 0.906215 0.647810 Cr\n0.018601 0.093918 0.851956 Cr\n0.518527 0.985715 0.185486 S\n0.018559 0.015155 0.316319 S\n0.018539 0.013373 0.684575 S\n0.518570 0.985829 0.815238 S\n0.018562 0.393222 0.858508 S\n0.518583 0.607170 0.640422 S\n0.518519 0.607172 0.358498 S\n0.518618 0.029512 0.500454 S\n0.018639 0.972615 0.999857 S\n0.018564 0.391288 0.139849 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.2971825195953817,
"density_atomic": 0.03663692541551174,
"volume": 382.12813551413706,
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"formula_full": "Cr4 S10",
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"updated_at": "2021-11-28T01:40:02.224000Z",
"spacegroup": 59
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{
"id": "mp-1184379",
"created_at": "2022-09-04T14:48:30.814225Z",
"structure_string": "Eu3 Th1\n1.0\n0.000000 4.235224 4.235224\n4.235224 0.000000 4.235224\n4.235224 4.235224 0.000000\nEu Th\n3 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Th\n",
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],
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"density": 7.518552449352656,
"density_atomic": 0.026326967701973365,
"volume": 151.9354619673946,
"volume_molar": 22.874418460081916,
"formula_full": "Eu3 Th1",
"formula_reduced": "Eu3Th",
"formula_anonymous": "AB3",
"energy": -37.19797801,
"energy_per_atom": -9.2994945025,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:50.570000Z",
"spacegroup": 225
},
{
"id": "mp-19931",
"created_at": "2022-09-04T14:48:30.810247Z",
"structure_string": "Na4 Mg2 Al2 F14\n1.0\n-3.579547 3.723622 5.069768\n3.579547 -3.723622 5.069768\n3.579547 3.723622 -5.069768\nNa Mg Al F\n4 2 2 14\ndirect\n0.972886 0.414079 0.886965 Na\n0.027114 0.914079 0.441194 Na\n0.000000 0.920146 0.920146 Na\n0.500000 0.420146 0.920146 Na\n0.501861 0.909707 0.911568 Mg\n0.498139 0.409707 0.407846 Mg\n0.000000 0.409797 0.409797 Al\n0.500000 0.909797 0.409797 Al\n0.543742 0.207300 0.525124 F\n0.456258 0.981382 0.663557 F\n0.182176 0.707300 0.663557 F\n0.817824 0.481382 0.525124 F\n0.540499 0.837364 0.154877 F\n0.459501 0.614378 0.296866 F\n0.182487 0.337364 0.296866 F\n0.817513 0.114378 0.154877 F\n0.387437 0.158982 0.046419 F\n0.612563 0.658982 0.771545 F\n0.133504 0.324694 0.630573 F\n0.866496 0.497069 0.191190 F\n0.194121 0.824694 0.191190 F\n0.805879 0.997069 0.630573 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mg",
"Al",
"F"
],
"chemical_system": "Al-F-Mg-Na",
"density": 2.829086586033956,
"density_atomic": 0.08139185506994912,
"volume": 270.2973163726634,
"volume_molar": 7.398947664756507,
"formula_full": "Na4 Mg2 Al2 F14",
"formula_reduced": "Na2MgAlF7",
"formula_anonymous": "ABC2D7",
"energy": -121.53170916,
"energy_per_atom": -5.524168598181818,
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"energy_uncorrected": -115.06370916000002,
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"total_magnetization": 5.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.292000Z",
"spacegroup": 46
},
{
"id": "mp-556462",
"created_at": "2022-09-04T14:48:30.807130Z",
"structure_string": "Cd10 Mo4 P16 O56\n1.0\n5.071791 4.512359 0.000000\n-5.071791 4.512359 0.000000\n0.000000 3.440070 24.664783\nCd Mo P O\n10 4 16 56\ndirect\n0.680370 0.699489 0.009110 Cd\n0.319630 0.300511 0.990890 Cd\n0.201972 0.798028 0.750000 Cd\n0.798028 0.201972 0.250000 Cd\n0.117130 0.416016 0.862317 Cd\n0.882870 0.583984 0.137683 Cd\n0.416016 0.117130 0.362317 Cd\n0.300511 0.319630 0.490890 Cd\n0.699489 0.680370 0.509110 Cd\n0.583984 0.882870 0.637683 Cd\n0.024978 0.719629 0.382966 Mo\n0.280371 0.975022 0.117034 Mo\n0.719629 0.024978 0.882966 Mo\n0.975022 0.280371 0.617034 Mo\n0.306641 0.202120 0.230592 P\n0.693359 0.797880 0.769408 P\n0.176766 0.769159 0.006747 P\n0.769159 0.176766 0.506747 P\n0.805482 0.082076 0.112594 P\n0.525000 0.619048 0.373382 P\n0.475000 0.380952 0.626618 P\n0.797880 0.693359 0.269408 P\n0.082076 0.805482 0.612594 P\n0.230841 0.823234 0.493253 P\n0.619048 0.525000 0.873382 P\n0.194518 0.917924 0.887406 P\n0.380952 0.475000 0.126618 P\n0.202120 0.306641 0.730592 P\n0.917924 0.194518 0.387406 P\n0.823234 0.230841 0.993253 P\n0.952955 0.930013 0.125212 O\n0.894863 0.183950 0.052024 O\n0.712875 0.979175 0.801829 O\n0.670050 0.983101 0.539319 O\n0.116516 0.258617 0.256938 O\n0.639333 0.238971 0.629161 O\n0.703644 0.709124 0.402094 O\n0.412224 0.435693 0.900188 O\n0.020825 0.287125 0.698171 O\n0.564307 0.587776 0.599812 O\n0.410113 0.393889 0.187010 O\n0.979175 0.712875 0.301829 O\n0.636260 0.344039 0.503120 O\n0.981509 0.598414 0.606223 O\n0.031349 0.740268 0.472079 O\n0.393889 0.410113 0.687010 O\n0.538103 0.815287 0.728620 O\n0.968651 0.259732 0.527921 O\n0.047045 0.069987 0.874788 O\n0.761029 0.360667 0.870839 O\n0.363740 0.655961 0.496880 O\n0.258617 0.116516 0.756938 O\n0.069987 0.047045 0.374788 O\n0.360667 0.761029 0.370839 O\n0.930013 0.952955 0.625212 O\n0.016899 0.329950 0.960681 O\n0.296356 0.290876 0.597906 O\n0.587776 0.564307 0.099812 O\n0.816050 0.105137 0.447976 O\n0.461897 0.184713 0.271380 O\n0.709124 0.703644 0.902094 O\n0.329950 0.016899 0.460681 O\n0.983101 0.670050 0.039319 O\n0.753735 0.179767 0.350017 O\n0.401586 0.018491 0.893777 O\n0.183950 0.894863 0.552024 O\n0.606111 0.589887 0.312990 O\n0.105137 0.816050 0.947976 O\n0.741383 0.883484 0.243062 O\n0.820233 0.246265 0.149983 O\n0.344039 0.636260 0.003120 O\n0.287125 0.020825 0.198171 O\n0.179767 0.753735 0.850017 O\n0.290876 0.296356 0.097906 O\n0.246265 0.820233 0.649983 O\n0.598414 0.981509 0.106223 O\n0.238971 0.639333 0.129161 O\n0.259732 0.968651 0.027921 O\n0.883484 0.741383 0.743062 O\n0.655961 0.363740 0.996880 O\n0.589887 0.606111 0.812990 O\n0.018491 0.401586 0.393777 O\n0.184713 0.461897 0.771380 O\n0.815287 0.538103 0.228620 O\n0.435693 0.412224 0.400188 O\n0.740268 0.031349 0.972079 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Cd",
"Mo",
"P",
"O"
],
"chemical_system": "Cd-Mo-O-P",
"density": 4.26468962411916,
"density_atomic": 0.07617740311188739,
"volume": 1128.9437088539948,
"volume_molar": 7.905416191668855,
"formula_full": "Cd10 Mo4 P16 O56",
"formula_reduced": "Cd5Mo2(P2O7)4",
"formula_anonymous": "A2B5C8D28",
"energy": -622.60695284,
"energy_per_atom": -7.239615730697674,
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"energy_uncorrected": -571.32695284,
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"updated_at": "2021-11-28T01:39:54.340000Z",
"spacegroup": 15
},
{
"id": "mp-675254",
"created_at": "2022-09-04T14:48:30.805721Z",
"structure_string": "Al6 P6 O24\n1.0\n4.367893 -7.858210 0.000000\n4.367893 7.858210 0.000000\n0.000000 0.000000 9.734465\nAl P O\n6 6 24\ndirect\n0.408473 0.217084 0.651737 Al\n0.564252 0.064252 0.156450 Al\n0.217084 0.408473 0.348263 Al\n0.908473 0.717084 0.348263 Al\n0.064252 0.564252 0.843550 Al\n0.717084 0.908473 0.651737 Al\n0.283072 0.092418 0.344403 P\n0.937204 0.437204 0.157782 P\n0.092418 0.283072 0.655597 P\n0.783072 0.592418 0.655597 P\n0.437204 0.937204 0.842218 P\n0.592418 0.783072 0.344403 P\n0.502497 0.002497 0.987232 O\n0.406033 0.090912 0.236472 O\n0.412020 0.072519 0.767555 O\n0.368693 0.122618 0.487380 O\n0.915521 0.108541 0.656422 O\n0.762636 0.262636 0.152646 O\n0.608541 0.415521 0.656422 O\n0.238384 0.250098 0.693330 O\n0.250098 0.238384 0.306670 O\n0.122618 0.368693 0.512620 O\n0.090912 0.406033 0.763528 O\n0.072519 0.412020 0.232445 O\n0.002497 0.502497 0.012768 O\n0.906033 0.590912 0.763528 O\n0.912020 0.572519 0.232445 O\n0.868693 0.622618 0.512620 O\n0.415521 0.608541 0.343578 O\n0.262636 0.762636 0.847354 O\n0.108541 0.915521 0.343578 O\n0.750098 0.738384 0.693330 O\n0.738384 0.750098 0.306670 O\n0.622618 0.868693 0.487380 O\n0.590912 0.906033 0.236472 O\n0.572519 0.912020 0.767555 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Al-O-P",
"density": 1.818254943478194,
"density_atomic": 0.05387221045388833,
"volume": 668.248057703406,
"volume_molar": 11.17856629468476,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -285.6276393,
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"updated_at": "2021-11-28T01:39:56.489000Z",
"spacegroup": 39
},
{
"id": "mp-1540553",
"created_at": "2022-09-04T14:48:30.804938Z",
"structure_string": "Rb2 Ti1 Te3 O12\n1.0\n5.112932 -0.031384 -5.112945\n-5.144317 5.144317 0.000000\n5.112958 5.112958 0.031394\nRb Ti Te O\n2 1 3 12\ndirect\n0.261753 0.128192 0.630879 Rb\n0.738247 0.866439 0.369121 Rb\n0.000000 0.497336 0.000000 Ti\n0.499998 0.497332 0.999997 Te\n0.500002 0.997334 0.000003 Te\n0.000000 0.497334 0.500000 Te\n0.651841 0.823255 0.929367 O\n0.868811 0.431748 0.319320 O\n0.253733 0.431753 0.934391 O\n0.255271 0.823256 0.325919 O\n0.253731 0.816648 0.934409 O\n0.255276 0.426690 0.325916 O\n0.348159 0.171413 0.070633 O\n0.131189 0.562937 0.680680 O\n0.746269 0.562916 0.065591 O\n0.744724 0.171414 0.674084 O\n0.746267 0.178020 0.065609 O\n0.744729 0.567985 0.674081 O\n",
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"elements": [
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"volume": 269.7889527476922,
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"formula_full": "Rb2 Ti1 Te3 O12",
"formula_reduced": "Rb2Ti(TeO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -114.65113084,
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{
"id": "mp-776655",
"created_at": "2022-09-04T14:48:30.795389Z",
"structure_string": "Ti8 O12\n1.0\n2.583901 -4.475448 0.000000\n2.583901 4.475448 0.000000\n0.000000 0.000000 9.607603\nTi O\n8 12\ndirect\n0.333333 0.666667 0.976548 Ti\n0.333333 0.666667 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.523452 Ti\n0.666667 0.333333 0.750000 Ti\n0.666667 0.333333 0.023452 Ti\n0.666667 0.333333 0.476548 Ti\n0.025857 0.675555 0.116417 O\n0.974143 0.649699 0.616417 O\n0.025857 0.350301 0.383583 O\n0.974143 0.324445 0.883583 O\n0.324445 0.350301 0.116417 O\n0.350301 0.324445 0.616417 O\n0.324445 0.974143 0.383583 O\n0.350301 0.025857 0.883583 O\n0.649699 0.675555 0.383583 O\n0.675555 0.649699 0.883583 O\n0.649699 0.974143 0.116417 O\n0.675555 0.025857 0.616417 O\n",
"nsites": 20,
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"density": 4.2964101273927335,
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"volume": 222.20684352888122,
"volume_molar": 6.6908044478310895,
"formula_full": "Ti8 O12",
"formula_reduced": "Ti2O3",
"formula_anonymous": "A2B3",
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"spacegroup": 163
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{
"id": "mp-1074466",
"created_at": "2022-09-04T14:48:30.792582Z",
"structure_string": "Mg8 Si6\n1.0\n7.327933 -0.016140 -3.339353\n3.331730 6.178422 0.951225\n-0.036431 0.021081 6.312610\nMg Si\n8 6\ndirect\n0.458832 0.382488 0.675848 Mg\n0.154044 0.154756 0.237519 Mg\n0.786305 0.582434 0.755597 Mg\n0.458061 0.907079 0.887018 Mg\n0.540993 0.190818 0.273945 Mg\n0.173647 0.682789 0.947714 Mg\n0.943612 0.602523 0.379927 Mg\n0.948669 0.152007 0.615653 Mg\n0.198366 0.805971 0.509728 Si\n0.738670 0.403536 0.108983 Si\n0.845203 0.020279 0.170841 Si\n0.193942 0.308763 0.856702 Si\n0.555067 0.589332 0.301110 Si\n0.754650 0.967076 0.779483 Si\n",
"nsites": 14,
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"elements": [
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"density": 2.114649186937169,
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"volume": 285.01069565709355,
"volume_molar": 12.25981805251813,
"formula_full": "Mg8 Si6",
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{
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"created_at": "2022-09-04T14:48:30.788029Z",
"structure_string": "Sr6 W4 O18\n1.0\n5.422220 -4.958831 0.000000\n5.422220 4.958831 0.000000\n0.887177 0.000000 7.294065\nSr W O\n6 4 18\ndirect\n0.923372 0.250000 0.576628 Sr\n0.423372 0.076628 0.750000 Sr\n0.750000 0.423372 0.076628 Sr\n0.250000 0.576628 0.923372 Sr\n0.576628 0.923372 0.250000 Sr\n0.076628 0.750000 0.423372 Sr\n0.856540 0.856540 0.856540 W\n0.356540 0.356540 0.356540 W\n0.143460 0.143460 0.143460 W\n0.643460 0.643460 0.643460 W\n0.919584 0.084159 0.257206 O\n0.742794 0.080416 0.915841 O\n0.901271 0.598729 0.750000 O\n0.580416 0.242794 0.415841 O\n0.250000 0.098729 0.401271 O\n0.401271 0.250000 0.098729 O\n0.584159 0.419584 0.757206 O\n0.757206 0.584159 0.419584 O\n0.915841 0.742794 0.080416 O\n0.084159 0.257206 0.919584 O\n0.242794 0.415841 0.580416 O\n0.750000 0.901271 0.598729 O\n0.415841 0.580416 0.242794 O\n0.598729 0.750000 0.901271 O\n0.419584 0.757206 0.584159 O\n0.098729 0.401271 0.250000 O\n0.257206 0.919584 0.084159 O\n0.080416 0.915841 0.742794 O\n",
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