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{
"count": 146323,
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"results": [
{
"id": "mp-1195628",
"created_at": "2022-09-04T14:39:38.263330Z",
"structure_string": "Cs2 K4 Mn6 P8 Cl2 O28\n1.0\n5.460092 0.000000 0.000000\n0.000000 7.748085 0.000000\n0.000000 3.646612 18.979952\nCs K Mn P Cl O\n2 4 6 8 2 28\ndirect\n0.204656 0.500000 0.250000 Cs\n0.795344 0.500000 0.750000 Cs\n0.220970 0.914524 0.414357 K\n0.220970 0.085476 0.085643 K\n0.779030 0.085476 0.585643 K\n0.779030 0.914524 0.914357 K\n0.214849 0.390583 0.460509 Mn\n0.214849 0.609417 0.039491 Mn\n0.785151 0.609417 0.539491 Mn\n0.785151 0.390583 0.960509 Mn\n0.718174 0.000000 0.250000 Mn\n0.281826 0.000000 0.750000 Mn\n0.719569 0.212794 0.400461 P\n0.719569 0.787206 0.099539 P\n0.280431 0.787206 0.599539 P\n0.280431 0.212794 0.900461 P\n0.690145 0.595444 0.374265 P\n0.690145 0.404556 0.125735 P\n0.309855 0.404556 0.625735 P\n0.309855 0.595444 0.874265 P\n0.219548 0.000000 0.250000 Cl\n0.780452 0.000000 0.750000 Cl\n0.499949 0.211169 0.449807 O\n0.499949 0.788831 0.050193 O\n0.500051 0.788831 0.550193 O\n0.500051 0.211169 0.949807 O\n0.963608 0.202242 0.440654 O\n0.963608 0.797758 0.059346 O\n0.036392 0.797758 0.559346 O\n0.036392 0.202242 0.940654 O\n0.701752 0.079269 0.352556 O\n0.701752 0.920731 0.147444 O\n0.298248 0.920731 0.647444 O\n0.298248 0.079269 0.852556 O\n0.882588 0.591788 0.434076 O\n0.882588 0.408212 0.065924 O\n0.117412 0.408212 0.565924 O\n0.117412 0.591788 0.934076 O\n0.741148 0.730479 0.308632 O\n0.741148 0.269521 0.191368 O\n0.258852 0.269521 0.691368 O\n0.258852 0.730479 0.808632 O\n0.428863 0.597428 0.403288 O\n0.428863 0.402572 0.096712 O\n0.571137 0.402572 0.596712 O\n0.571137 0.597428 0.903288 O\n0.721450 0.407557 0.347422 O\n0.721450 0.592443 0.152578 O\n0.278550 0.592443 0.652578 O\n0.278550 0.407557 0.847422 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cs",
"K",
"Mn",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-K-Mn-O-P",
"density": 3.140348052171768,
"density_atomic": 0.06227024259417272,
"volume": 802.9517457617713,
"volume_molar": 9.670976872930241,
"formula_full": "Cs2 K4 Mn6 P8 Cl2 O28",
"formula_reduced": "CsK2Mn3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -376.71462779,
"energy_per_atom": -7.5342925558000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -346.24262779,
"band_gap": 3.61,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0002735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.344000Z",
"spacegroup": 13
},
{
"id": "mp-722401",
"created_at": "2022-09-04T14:39:38.345982Z",
"structure_string": "Zn2 H32 C12 S4 N8 Cl4\n1.0\n4.552960 6.627203 0.000000\n-4.552960 6.627203 0.000000\n0.000000 3.700386 12.090792\nZn H C S N Cl\n2 32 12 4 8 4\ndirect\n0.150441 0.849559 0.750000 Zn\n0.849559 0.150441 0.250000 Zn\n0.851399 0.621545 0.155140 H\n0.378455 0.148601 0.344860 H\n0.148601 0.378455 0.844860 H\n0.621545 0.851399 0.655140 H\n0.205020 0.742532 0.969426 H\n0.257468 0.794980 0.530574 H\n0.794980 0.257468 0.030574 H\n0.742532 0.205020 0.469426 H\n0.610084 0.747899 0.991917 H\n0.252101 0.389916 0.508083 H\n0.389916 0.252101 0.008083 H\n0.747899 0.610084 0.491917 H\n0.548439 0.892310 0.092601 H\n0.107690 0.451561 0.407399 H\n0.451561 0.107690 0.907399 H\n0.892310 0.548439 0.592601 H\n0.567538 0.658308 0.135780 H\n0.341692 0.432462 0.364220 H\n0.432462 0.341692 0.864220 H\n0.658308 0.567538 0.635780 H\n0.132188 0.462092 0.151000 H\n0.537908 0.867812 0.349000 H\n0.867812 0.537908 0.849000 H\n0.462092 0.132188 0.651000 H\n0.098032 0.664940 0.200879 H\n0.335060 0.901968 0.299121 H\n0.901968 0.335060 0.799121 H\n0.664940 0.098032 0.700879 H\n0.310683 0.554563 0.123741 H\n0.445437 0.689317 0.376259 H\n0.689317 0.445437 0.876259 H\n0.554563 0.310683 0.623741 H\n0.941724 0.756547 0.007022 C\n0.243453 0.058276 0.492978 C\n0.058276 0.243453 0.992978 C\n0.756547 0.941724 0.507022 C\n0.624198 0.755133 0.074758 C\n0.244867 0.375802 0.425242 C\n0.375802 0.244867 0.925242 C\n0.755133 0.624198 0.574758 C\n0.164272 0.589650 0.131590 C\n0.410350 0.835728 0.368410 C\n0.835728 0.410350 0.868410 C\n0.589650 0.164272 0.631590 C\n0.885082 0.897204 0.885185 S\n0.102796 0.114918 0.614815 S\n0.114918 0.102796 0.114815 S\n0.897204 0.885082 0.385185 S\n0.813773 0.704802 0.083639 N\n0.295198 0.186227 0.416361 N\n0.186227 0.295198 0.916361 N\n0.704802 0.813773 0.583639 N\n0.110756 0.697537 0.028038 N\n0.302463 0.889244 0.471962 N\n0.889244 0.302463 0.971962 N\n0.697537 0.110756 0.528038 N\n0.406585 0.803797 0.820510 Cl\n0.196203 0.593415 0.679490 Cl\n0.593415 0.196203 0.179490 Cl\n0.803797 0.406585 0.320510 Cl\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Zn",
"density": 1.5687905084848968,
"density_atomic": 0.08497336857404232,
"volume": 729.6403689819091,
"volume_molar": 7.0870919454635395,
"formula_full": "Zn2 H32 C12 S4 N8 Cl4",
"formula_reduced": "ZnH16C6S2(N2Cl)2",
"formula_anonymous": "AB2C2D4E6F16",
"energy": -336.9665909,
"energy_per_atom": -5.4349450145161295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -329.6105909,
"band_gap": 4.1405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.945000Z",
"spacegroup": 15
},
{
"id": "mp-1233034",
"created_at": "2022-09-04T14:39:47.999726Z",
"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n5.118080 3.495823 -3.461651\n-5.115379 3.493825 3.461943\n0.059009 0.000107 7.029827\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.001898 0.000893 0.001525 Ba\n0.403445 0.403135 0.501538 Mg\n0.992386 0.990671 0.501640 Al\n0.497822 0.001081 0.504396 Al\n0.002253 0.496121 0.498992 Al\n0.296825 0.695610 0.914319 P\n0.697092 0.295294 0.088985 P\n0.308135 0.723019 0.294412 H\n0.722548 0.307082 0.707915 H\n0.376843 0.611021 0.175662 O\n0.612334 0.375515 0.827551 O\n0.147400 0.840685 0.824560 O\n0.842113 0.145994 0.178567 O\n0.149034 0.489203 0.815157 O\n0.506576 0.851260 0.819795 O\n0.490868 0.147419 0.188343 O\n0.852736 0.505054 0.183487 O\n0.292897 0.714810 0.432304 O\n0.716345 0.291155 0.571298 O\n0.749356 0.923230 0.583560 O\n0.092377 0.256465 0.573319 O\n0.924653 0.747866 0.419291 O\n0.258163 0.091279 0.429811 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Mg-O-P",
"density": 3.484244003100701,
"density_atomic": 0.09096535667609176,
"volume": 252.84350922624418,
"volume_molar": 6.620257403533918,
"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
"formula_reduced": "BaMgAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -162.87484389,
"energy_per_atom": -7.0815149517391305,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -153.25684389,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:36.510000Z",
"spacegroup": 5
},
{
"id": "mp-17718",
"created_at": "2022-09-04T14:39:45.998724Z",
"structure_string": "Cs1 K1 Na2 Li12 Si4 O16\n1.0\n-5.570254 5.570254 3.215581\n5.570254 -5.570254 3.215581\n5.570254 5.570254 -3.215581\nCs K Na Li Si O\n1 1 2 12 4 16\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.073603 0.289948 0.363551 Li\n0.710052 0.073603 0.783656 Li\n0.926397 0.710052 0.636449 Li\n0.289948 0.926397 0.216344 Li\n0.146350 0.500612 0.128773 Li\n0.500612 0.371839 0.354263 Li\n0.853651 0.499388 0.871227 Li\n0.371839 0.017576 0.871227 Li\n0.628161 0.982424 0.128773 Li\n0.982424 0.853651 0.354263 Li\n0.499388 0.628161 0.645737 Li\n0.017576 0.146349 0.645737 Li\n0.214529 0.578542 0.793071 Si\n0.785471 0.421458 0.206929 Si\n0.578542 0.785471 0.364013 Si\n0.421458 0.214529 0.635987 Si\n0.621351 0.510021 0.700807 O\n0.920544 0.621351 0.111330 O\n0.809214 0.920544 0.299193 O\n0.510021 0.809214 0.888670 O\n0.079456 0.378649 0.888670 O\n0.378649 0.489979 0.299193 O\n0.489979 0.190786 0.111330 O\n0.190786 0.079456 0.700807 O\n0.561502 0.161974 0.723475 O\n0.161974 0.438498 0.600472 O\n0.838026 0.561502 0.399528 O\n0.438498 0.838026 0.276525 O\n0.899974 0.327231 0.227205 O\n0.327231 0.100026 0.427256 O\n0.672769 0.899974 0.572744 O\n0.100026 0.672769 0.772795 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Cs",
"K",
"Na",
"Li",
"Si",
"O"
],
"chemical_system": "Cs-K-Li-Na-O-Si",
"density": 2.7861217255744517,
"density_atomic": 0.09020550812466266,
"volume": 399.0887114149231,
"volume_molar": 6.676023321854683,
"formula_full": "Cs1 K1 Na2 Li12 Si4 O16",
"formula_reduced": "CsKNa2Li12(SiO4)4",
"formula_anonymous": "ABC2D4E12F16",
"energy": -222.72717449,
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"updated_at": "2021-11-28T01:34:44.815000Z",
"spacegroup": 87
},
{
"id": "mp-722344",
"created_at": "2022-09-04T14:39:47.904411Z",
"structure_string": "K1 Ca4 B22 H18 Cl1 O46\n1.0\n6.631918 0.000000 0.000000\n-3.260104 5.786793 0.000000\n-0.299186 -2.813306 24.085400\nK Ca B H Cl O\n1 4 22 18 1 46\ndirect\n0.977461 0.960161 0.975977 K\n0.191013 0.347878 0.835672 Ca\n0.278797 0.609118 0.419842 Ca\n0.502759 0.977690 0.093735 Ca\n0.806370 0.656573 0.510580 Ca\n0.960056 0.919057 0.388113 B\n0.011068 0.894200 0.110278 B\n0.697319 0.097364 0.400265 B\n0.607303 0.571749 0.083306 B\n0.233516 0.160186 0.528614 B\n0.599501 0.842686 0.839226 B\n0.761228 0.441539 0.734610 B\n0.290781 0.940264 0.845749 B\n0.775629 0.492936 0.387225 B\n0.839482 0.666294 0.299096 B\n0.428220 0.827820 0.630580 B\n0.920059 0.249393 0.520137 B\n0.124480 0.180115 0.195713 B\n0.502684 0.994315 0.541771 B\n0.862813 0.665629 0.828721 B\n0.389541 0.195431 0.409352 B\n0.164559 0.252350 0.713771 B\n0.680532 0.235596 0.819699 B\n0.188940 0.315659 0.102401 B\n0.544964 0.016005 0.217091 B\n0.319831 0.568822 0.542496 B\n0.920107 0.480284 0.089095 B\n0.997992 0.913417 0.743477 H\n0.375252 0.648792 0.188058 H\n0.697737 0.364719 0.208781 H\n0.521035 0.994415 0.711320 H\n0.069907 0.101203 0.275915 H\n0.680999 0.284086 0.654416 H\n0.323601 0.609445 0.719748 H\n0.197739 0.345039 0.637519 H\n0.902532 0.754492 0.218598 H\n0.600972 0.188815 0.292388 H\n0.229985 0.477560 0.295088 H\n0.360416 0.755576 0.308432 H\n0.431985 0.422072 0.940104 H\n0.304407 0.563475 0.950714 H\n0.774172 0.423752 0.921749 H\n0.664646 0.317137 0.976246 H\n0.815966 0.638813 0.634837 H\n0.951937 0.906952 0.623449 H\n0.469203 0.932898 0.979289 Cl\n0.859174 0.459287 0.846418 O\n0.177863 0.093796 0.085070 O\n0.965912 0.301831 0.084191 O\n0.955608 0.720569 0.412743 O\n0.082347 0.475974 0.512669 O\n0.394052 0.391293 0.531860 O\n0.856123 0.325554 0.397325 O\n0.090165 0.087414 0.749679 O\n0.165005 0.142414 0.409837 O\n0.459030 0.028588 0.401669 O\n0.681371 0.407958 0.083282 O\n0.755710 0.066883 0.831999 O\n0.960944 0.887198 0.326592 O\n0.218742 0.364058 0.164922 O\n0.469133 0.815980 0.181922 O\n0.768113 0.805134 0.086992 O\n0.279412 0.982877 0.525932 O\n0.648560 0.669633 0.844616 O\n0.724733 0.474457 0.327607 O\n0.556030 0.429223 0.417203 O\n0.380151 0.510929 0.078991 O\n0.484925 0.772262 0.517210 O\n0.994294 0.089758 0.527252 O\n0.362702 0.774581 0.842357 O\n0.078568 0.711968 0.098910 O\n0.630358 0.205864 0.187398 O\n0.745888 0.923708 0.403724 O\n0.021484 0.951713 0.172221 O\n0.435285 0.840814 0.687747 O\n0.446998 0.167764 0.840403 O\n0.066442 0.882541 0.854218 O\n0.865817 0.654273 0.766087 O\n0.664698 0.235382 0.757859 O\n0.304134 0.607969 0.602147 O\n0.135168 0.231913 0.252762 O\n0.754020 0.437415 0.677377 O\n0.695593 0.196453 0.520316 O\n0.264627 0.473201 0.742068 O\n0.274967 0.609019 0.324890 O\n0.140405 0.203989 0.657168 O\n0.823623 0.623641 0.242066 O\n0.536387 0.022891 0.603391 O\n0.277627 0.409857 0.933625 O\n0.725274 0.461015 0.957851 O\n0.536329 0.026875 0.273715 O\n0.851212 0.746213 0.605872 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
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"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-K-O",
"density": 2.2039371515328114,
"density_atomic": 0.09953065654150685,
"volume": 924.3383214460524,
"volume_molar": 6.050538566967668,
"formula_full": "K1 Ca4 B22 H18 Cl1 O46",
"formula_reduced": "KCa4B22H18ClO46",
"formula_anonymous": "ABC4D18E22F46",
"energy": -674.4951327,
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"updated_at": "2021-11-28T01:34:41.230000Z",
"spacegroup": 1
},
{
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{
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{
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"structure_string": "Ca8 Be6 Al2 Si18 H4 O56\n1.0\n0.000000 -5.025769 -0.029255\n-11.738609 -2.512884 -0.014627\n0.000000 -0.113873 -19.655033\nCa Be Al Si H O\n8 6 2 18 4 56\ndirect\n0.672489 0.167118 0.652483 Ca\n0.160393 0.167118 0.347517 Ca\n0.655165 0.164008 0.845509 Ca\n0.180828 0.164008 0.154491 Ca\n0.327511 0.832882 0.347517 Ca\n0.839607 0.832882 0.652483 Ca\n0.344835 0.835992 0.154491 Ca\n0.819172 0.835992 0.845509 Ca\n0.052834 0.247701 0.750171 Be\n0.699466 0.247701 0.249829 Be\n0.947166 0.752299 0.249829 Be\n0.300534 0.752299 0.750171 Be\n0.301463 0.000000 0.899907 Be\n0.698537 0.000000 0.100093 Be\n0.404874 0.190251 0.500000 Al\n0.595126 0.809749 0.500000 Al\n0.829721 0.340557 0.500000 Si\n0.831400 0.337199 0.000000 Si\n0.170279 0.659443 0.500000 Si\n0.168600 0.662801 0.000000 Si\n0.223217 0.000000 0.754036 Si\n0.776783 0.000000 0.245964 Si\n0.923416 0.427535 0.643512 Si\n0.649048 0.427535 0.356488 Si\n0.921294 0.426885 0.855724 Si\n0.651821 0.426885 0.144276 Si\n0.076584 0.572465 0.356488 Si\n0.350952 0.572465 0.643512 Si\n0.078706 0.573115 0.144276 Si\n0.348179 0.573115 0.855724 Si\n0.409314 0.181372 0.000000 Si\n0.590686 0.818628 0.000000 Si\n0.275855 0.000000 0.606265 Si\n0.724145 0.000000 0.393735 Si\n0.397529 0.322775 0.749400 H\n0.279695 0.322775 0.250600 H\n0.602471 0.677225 0.250600 H\n0.720305 0.677225 0.749400 H\n0.923830 0.416890 0.560202 O\n0.659280 0.416890 0.439798 O\n0.912108 0.414059 0.938718 O\n0.673832 0.414059 0.061282 O\n0.076170 0.583110 0.439798 O\n0.340720 0.583110 0.560202 O\n0.087892 0.585941 0.061282 O\n0.326168 0.585941 0.938718 O\n0.382201 0.243063 0.749955 O\n0.374737 0.243063 0.250045 O\n0.617799 0.756937 0.250045 O\n0.625263 0.756937 0.749955 O\n0.958832 0.000000 0.613708 O\n0.041168 0.000000 0.386292 O\n0.985429 0.000000 0.882310 O\n0.014571 0.000000 0.117690 O\n0.421630 0.000000 0.684273 O\n0.578370 0.000000 0.315727 O\n0.424983 0.000000 0.819176 O\n0.575017 0.000000 0.180824 O\n0.343574 0.115268 0.572871 O\n0.541158 0.115268 0.427129 O\n0.355571 0.114907 0.932581 O\n0.529522 0.114907 0.067419 O\n0.656426 0.884732 0.427129 O\n0.458842 0.884732 0.572871 O\n0.644429 0.885093 0.067419 O\n0.470478 0.885093 0.932581 O\n0.909061 0.308619 0.680691 O\n0.782321 0.308619 0.319309 O\n0.904884 0.307992 0.819921 O\n0.787124 0.307992 0.180079 O\n0.090939 0.691381 0.319309 O\n0.217679 0.691381 0.680691 O\n0.095116 0.692008 0.180079 O\n0.212876 0.692008 0.819921 O\n0.203748 0.467104 0.665670 O\n0.329148 0.467104 0.334330 O\n0.205572 0.466212 0.835263 O\n0.328216 0.466212 0.164737 O\n0.796252 0.532896 0.334330 O\n0.670852 0.532896 0.665670 O\n0.794428 0.533788 0.164737 O\n0.671784 0.533788 0.835263 O\n0.983927 0.116519 0.751056 O\n0.899554 0.116519 0.248944 O\n0.016073 0.883481 0.248944 O\n0.100446 0.883481 0.751056 O\n0.637882 0.262769 0.537125 O\n0.099349 0.262769 0.462875 O\n0.624311 0.259718 0.969398 O\n0.115971 0.259718 0.030602 O\n0.362118 0.737231 0.462875 O\n0.900651 0.737231 0.537125 O\n0.375689 0.740282 0.030602 O\n0.884029 0.740282 0.969398 O\n",
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{
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]
}