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{
"id": "mp-1196896",
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"structure_string": "Ca8 C16 O40\n1.0\n0.403725 0.000000 5.700321\n9.717929 0.000000 -1.970844\n0.000000 18.259431 0.000000\nCa C O\n8 16 40\ndirect\n0.649204 0.500390 0.375227 Ca\n0.149204 0.000390 0.124773 Ca\n0.350796 0.499611 0.624773 Ca\n0.850796 0.999611 0.875227 Ca\n0.874125 0.995708 0.373358 Ca\n0.374125 0.495708 0.126642 Ca\n0.125875 0.004292 0.626642 Ca\n0.625875 0.504292 0.873358 Ca\n0.726911 0.753478 0.744005 C\n0.226911 0.253478 0.755995 C\n0.273089 0.246522 0.255995 C\n0.773089 0.746522 0.244005 C\n0.739938 0.753714 0.008089 C\n0.239938 0.253714 0.491911 C\n0.260062 0.246286 0.991911 C\n0.760062 0.746286 0.508089 C\n0.182636 0.676197 0.375230 C\n0.682636 0.176197 0.124770 C\n0.817364 0.323803 0.624770 C\n0.317364 0.823803 0.875230 C\n0.340257 0.818628 0.379807 C\n0.840257 0.318628 0.120193 C\n0.659743 0.181372 0.620193 C\n0.159743 0.681372 0.879807 C\n0.666879 0.636859 0.242599 O\n0.166879 0.136859 0.257401 O\n0.333121 0.363141 0.757401 O\n0.833121 0.863141 0.742599 O\n0.363086 0.356593 0.988271 O\n0.863086 0.856593 0.511729 O\n0.636914 0.643407 0.011729 O\n0.136914 0.143407 0.488271 O\n0.125130 0.142443 0.756074 O\n0.625130 0.642443 0.743926 O\n0.874870 0.857557 0.243926 O\n0.374870 0.357557 0.256074 O\n0.846605 0.863301 0.006214 O\n0.346605 0.363301 0.493786 O\n0.153395 0.136699 0.993786 O\n0.653395 0.636699 0.506214 O\n0.717673 0.429408 0.628920 O\n0.217673 0.929408 0.871080 O\n0.282327 0.570592 0.371080 O\n0.782327 0.070592 0.128920 O\n0.960508 0.678408 0.376193 O\n0.460508 0.178408 0.123807 O\n0.039492 0.321592 0.623807 O\n0.539492 0.821592 0.876193 O\n0.562192 0.816937 0.375682 O\n0.062192 0.316937 0.124318 O\n0.437808 0.183063 0.624318 O\n0.937808 0.683063 0.875682 O\n0.239768 0.923350 0.387405 O\n0.739768 0.423350 0.112595 O\n0.760232 0.076650 0.612595 O\n0.260232 0.576650 0.887405 O\n0.728941 0.172809 0.358786 O\n0.228941 0.672809 0.141214 O\n0.271059 0.827191 0.641214 O\n0.771059 0.327191 0.858786 O\n0.764213 0.314216 0.378572 O\n0.264213 0.814216 0.121428 O\n0.235787 0.685784 0.621428 O\n0.735787 0.185784 0.878572 O\n",
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"spacegroup": 14
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{
"id": "mp-780697",
"created_at": "2022-09-04T14:48:12.638107Z",
"structure_string": "Mn10 O5 F15\n1.0\n4.830550 0.000000 0.000000\n0.103700 5.803179 0.000000\n0.201940 2.629851 13.385458\nMn O F\n10 5 15\ndirect\n0.495634 0.502666 0.001896 Mn\n0.497284 0.299890 0.599990 Mn\n0.548398 0.686137 0.404644 Mn\n0.477864 0.904342 0.786382 Mn\n0.496444 0.096949 0.201093 Mn\n0.970357 0.400994 0.814141 Mn\n0.014641 0.792214 0.595842 Mn\n0.009923 0.607167 0.198050 Mn\n0.987379 0.220780 0.398398 Mn\n0.992637 0.997049 0.999650 Mn\n0.817897 0.529815 0.334292 O\n0.792901 0.302632 0.948450 O\n0.691952 0.591035 0.540127 O\n0.312106 0.000646 0.655888 O\n0.192376 0.694441 0.060489 O\n0.808779 0.922174 0.139713 F\n0.803467 0.727088 0.738072 F\n0.797313 0.107007 0.539173 F\n0.687638 0.821442 0.926747 F\n0.695732 0.227377 0.738064 F\n0.690830 0.426442 0.139619 F\n0.701638 0.024136 0.340147 F\n0.305323 0.577381 0.860467 F\n0.295032 0.185699 0.060944 F\n0.323906 0.768346 0.270369 F\n0.299641 0.370818 0.464689 F\n0.211381 0.883771 0.452879 F\n0.198451 0.476611 0.671893 F\n0.193225 0.070805 0.861536 F\n0.189852 0.284147 0.256357 F\n",
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{
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"created_at": "2022-09-04T14:48:13.300007Z",
"structure_string": "Zn1 Pb3\n1.0\n0.000000 3.863048 3.863048\n3.863048 0.000000 3.863048\n3.863048 3.863048 0.000000\nZn Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.500000 0.500000 0.500000 Pb\n",
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"spacegroup": 225
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{
"id": "mp-763036",
"created_at": "2022-09-04T14:48:12.658906Z",
"structure_string": "Mn8 O8 F8\n1.0\n3.063740 0.000000 0.000000\n0.000000 4.823666 0.000000\n0.000000 1.688662 18.940709\nMn O F\n8 8 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.945691 0.251041 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.054309 0.748959 Mn\n0.500000 0.406050 0.125230 Mn\n0.500000 0.474853 0.376216 Mn\n0.500000 0.525147 0.623784 Mn\n0.500000 0.593950 0.874770 Mn\n0.500000 0.840210 0.953000 O\n0.000000 0.708028 0.574307 O\n0.000000 0.662663 0.327257 O\n0.000000 0.757733 0.824263 O\n0.000000 0.242267 0.175737 O\n0.000000 0.291972 0.425693 O\n0.000000 0.337337 0.672743 O\n0.500000 0.159790 0.047000 O\n0.500000 0.753835 0.200684 F\n0.500000 0.809101 0.452501 F\n0.500000 0.851144 0.703635 F\n0.000000 0.637847 0.079423 F\n0.000000 0.362153 0.920577 F\n0.500000 0.148856 0.296365 F\n0.500000 0.190899 0.547499 F\n0.500000 0.246165 0.799316 F\n",
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{
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"created_at": "2022-09-04T14:48:12.666896Z",
"structure_string": "K4 U2 Mo6 O24\n1.0\n6.154630 8.984412 0.000000\n-6.154630 8.984412 0.000000\n0.000000 1.208781 5.155049\nK U Mo O\n4 2 6 24\ndirect\n0.289528 0.043423 0.580381 K\n0.710472 0.956577 0.419619 K\n0.956577 0.710472 0.919619 K\n0.043423 0.289528 0.080381 K\n0.374474 0.625526 0.750000 U\n0.625526 0.374474 0.250000 U\n0.850469 0.149531 0.750000 Mo\n0.149531 0.850469 0.250000 Mo\n0.447281 0.243802 0.886492 Mo\n0.552719 0.756198 0.113508 Mo\n0.756198 0.552719 0.613508 Mo\n0.243802 0.447281 0.386492 Mo\n0.471251 0.388251 0.630557 O\n0.528749 0.611749 0.369443 O\n0.611749 0.528749 0.869443 O\n0.388251 0.471251 0.130557 O\n0.725771 0.191677 0.524367 O\n0.274229 0.808323 0.475633 O\n0.808323 0.274229 0.975633 O\n0.191677 0.725771 0.024367 O\n0.859144 0.993090 0.925070 O\n0.140856 0.006910 0.074930 O\n0.006910 0.140856 0.574930 O\n0.993090 0.859144 0.425070 O\n0.423431 0.782074 0.908234 O\n0.576569 0.217926 0.091766 O\n0.217926 0.576569 0.591766 O\n0.782074 0.423431 0.408234 O\n0.492424 0.095989 0.756094 O\n0.507576 0.904011 0.243906 O\n0.904011 0.507576 0.743906 O\n0.095989 0.492424 0.256094 O\n0.696732 0.739356 0.876868 O\n0.303268 0.260644 0.123132 O\n0.260644 0.303268 0.623132 O\n0.739356 0.696732 0.376868 O\n",
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{
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"structure_string": "Ca4 Ta2 Fe2 O12\n1.0\n7.812092 0.000000 0.000000\n0.000000 5.480289 0.000000\n0.000000 0.033659 5.655162\nCa Ta Fe O\n4 2 2 12\ndirect\n0.750000 0.991199 0.042050 Ca\n0.750000 0.512202 0.565214 Ca\n0.250000 0.487798 0.434786 Ca\n0.250000 0.008801 0.957950 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.451184 0.196290 0.210992 O\n0.545776 0.708775 0.302930 O\n0.548816 0.803710 0.789008 O\n0.045776 0.291225 0.697070 O\n0.250000 0.907920 0.529245 O\n0.454224 0.291225 0.697070 O\n0.954224 0.708775 0.302930 O\n0.048816 0.196290 0.210992 O\n0.750000 0.408699 0.972034 O\n0.951184 0.803710 0.789008 O\n0.250000 0.591301 0.027966 O\n0.750000 0.092080 0.470755 O\n",
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{
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{
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"id": "mp-1076418",
"created_at": "2022-09-04T14:48:12.896346Z",
"structure_string": "La28 Sm4 Mn8 Fe24 O80\n1.0\n0.001054 0.019537 11.116040\n11.833073 0.001338 0.000759\n-5.915378 15.839255 -5.530134\nLa Sm Mn Fe O\n28 4 8 24 80\ndirect\n0.303045 0.062925 0.113682 La\n0.301599 0.063238 0.608235 La\n0.300845 0.565744 0.609914 La\n0.803910 0.064440 0.612457 La\n0.805160 0.563829 0.112469 La\n0.800676 0.564806 0.609408 La\n0.191524 0.434884 0.388444 La\n0.188674 0.434432 0.891843 La\n0.190420 0.934009 0.385522 La\n0.188733 0.937919 0.889498 La\n0.691047 0.435010 0.387083 La\n0.691876 0.936290 0.389517 La\n0.689409 0.935221 0.888964 La\n0.051890 0.296740 0.110519 La\n0.050699 0.293952 0.609788 La\n0.050624 0.797279 0.610048 La\n0.555759 0.296517 0.112461 La\n0.551576 0.296465 0.611301 La\n0.549538 0.798107 0.111319 La\n0.553755 0.794869 0.610997 La\n0.442700 0.201759 0.387329 La\n0.443479 0.206659 0.890965 La\n0.442265 0.704412 0.388180 La\n0.438519 0.705143 0.889823 La\n0.942384 0.203658 0.387649 La\n0.937597 0.201851 0.887862 La\n0.941836 0.701491 0.386611 La\n0.939642 0.705282 0.892193 La\n0.300731 0.566804 0.109244 Sm\n0.802772 0.065689 0.108853 Sm\n0.688272 0.434650 0.892372 Sm\n0.054807 0.796006 0.112438 Sm\n0.107742 0.597197 0.750492 Mn\n0.609234 0.100098 0.750104 Mn\n0.609568 0.597892 0.752346 Mn\n0.357584 0.404539 0.248134 Mn\n0.359923 0.402001 0.750755 Mn\n0.357052 0.903463 0.750103 Mn\n0.856802 0.402271 0.751978 Mn\n0.858787 0.902403 0.246736 Mn\n0.004943 0.999568 0.002663 Fe\n0.003983 0.998059 0.497729 Fe\n0.004553 0.500785 0.001489 Fe\n0.004127 0.500017 0.499691 Fe\n0.505938 0.000598 0.001042 Fe\n0.504432 0.000091 0.499252 Fe\n0.505248 0.501497 0.000881 Fe\n0.504178 0.498682 0.498896 Fe\n0.256762 0.251010 0.003145 Fe\n0.254493 0.249335 0.499066 Fe\n0.253318 0.750737 0.000585 Fe\n0.254546 0.749218 0.498609 Fe\n0.755118 0.250409 0.000592 Fe\n0.754406 0.249818 0.499638 Fe\n0.756547 0.750474 0.002284 Fe\n0.753571 0.749690 0.498498 Fe\n0.107958 0.101669 0.248016 Fe\n0.111667 0.104432 0.750749 Fe\n0.114018 0.603335 0.248480 Fe\n0.614899 0.101895 0.249341 Fe\n0.608928 0.603695 0.248188 Fe\n0.358903 0.894614 0.248653 Fe\n0.861517 0.395604 0.249247 Fe\n0.862051 0.895853 0.750822 Fe\n0.115281 0.115492 0.476703 O\n0.112569 0.121052 0.977550 O\n0.114331 0.615699 0.475243 O\n0.113646 0.621892 0.980966 O\n0.614415 0.116445 0.474863 O\n0.614131 0.121725 0.978144 O\n0.614469 0.616119 0.476771 O\n0.612329 0.620207 0.974679 O\n0.143654 0.391270 0.028549 O\n0.136342 0.382155 0.521606 O\n0.136665 0.884941 0.026742 O\n0.137433 0.882473 0.523099 O\n0.637856 0.386533 0.021004 O\n0.638353 0.383954 0.524894 O\n0.642960 0.891277 0.027895 O\n0.636446 0.882923 0.520760 O\n0.364444 0.109350 0.475954 O\n0.363782 0.106095 0.976391 O\n0.363614 0.608267 0.474302 O\n0.362585 0.607634 0.980019 O\n0.865435 0.110380 0.475153 O\n0.863456 0.105757 0.981875 O\n0.864757 0.610889 0.477464 O\n0.857855 0.600101 0.971330 O\n0.388676 0.391022 0.026741 O\n0.386498 0.389073 0.521629 O\n0.387983 0.887661 0.024086 O\n0.387595 0.888136 0.521887 O\n0.888397 0.387077 0.023408 O\n0.887487 0.388843 0.522667 O\n0.892709 0.888223 0.031319 O\n0.885932 0.889324 0.520642 O\n0.095514 0.117953 0.140158 O\n0.092398 0.114071 0.639583 O\n0.102465 0.618480 0.140066 O\n0.095874 0.617852 0.639466 O\n0.605378 0.115982 0.141049 O\n0.596774 0.116870 0.638097 O\n0.597100 0.617775 0.139596 O\n0.596910 0.615915 0.640356 O\n0.456126 0.381980 0.358932 O\n0.465707 0.384080 0.860761 O\n0.450462 0.884905 0.359537 O\n0.458462 0.882891 0.860827 O\n0.952082 0.384863 0.360095 O\n0.962188 0.381033 0.861388 O\n0.957180 0.881701 0.358339 O\n0.954044 0.886283 0.861879 O\n0.350642 0.268130 0.140603 O\n0.346572 0.271967 0.639017 O\n0.343071 0.771997 0.139463 O\n0.347456 0.772611 0.639218 O\n0.841708 0.272955 0.139257 O\n0.845984 0.272243 0.640162 O\n0.859762 0.767495 0.140234 O\n0.842036 0.775917 0.639290 O\n0.200045 0.222796 0.358787 O\n0.207509 0.225575 0.860755 O\n0.203603 0.725923 0.359117 O\n0.206575 0.728592 0.861349 O\n0.703313 0.225868 0.359483 O\n0.708922 0.229983 0.861705 O\n0.700725 0.724504 0.359139 O\n0.709219 0.730811 0.861982 O\n0.424154 0.064592 0.250412 O\n0.419720 0.072387 0.750030 O\n0.414635 0.572262 0.244346 O\n0.418160 0.571694 0.749835 O\n0.914439 0.071738 0.244526 O\n0.920956 0.066902 0.750451 O\n0.924113 0.565592 0.249752 O\n0.917567 0.571256 0.750681 O\n0.168817 0.430460 0.249697 O\n0.169640 0.427907 0.750739 O\n0.165296 0.928374 0.244906 O\n0.167915 0.931135 0.750128 O\n0.670728 0.434035 0.249807 O\n0.668283 0.428431 0.755995 O\n0.670569 0.929152 0.249696 O\n0.670560 0.931066 0.749782 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.013944153778994,
"density_atomic": 0.06907094146460181,
"volume": 2084.813047955899,
"volume_molar": 8.718776134079897,
"formula_full": "La28 Sm4 Mn8 Fe24 O80",
"formula_reduced": "La7SmMn2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1228.3919439800002,
"energy_per_atom": -8.530499610972223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1105.94394398,
"band_gap": 1.0325999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 136.063025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.527000Z",
"spacegroup": 1
},
{
"id": "mp-1218174",
"created_at": "2022-09-04T14:48:12.897749Z",
"structure_string": "Sr4 La4 V4 O16\n1.0\n-3.903530 3.903714 0.001576\n-3.927724 -3.927909 0.001894\n-0.005585 -0.000499 12.780644\nSr La V O\n4 4 4 16\ndirect\n0.000143 0.500359 0.146211 Sr\n0.500016 0.499977 0.646106 Sr\n0.999854 0.999830 0.353902 Sr\n0.499967 0.000096 0.853758 Sr\n0.500054 0.999677 0.142074 La\n0.000295 0.000348 0.641923 La\n0.499977 0.500124 0.358138 La\n0.999722 0.499285 0.857910 La\n0.499998 0.500358 0.999119 V\n0.499981 0.999845 0.500818 V\n0.999911 0.499878 0.499189 V\n0.000088 0.000248 0.000923 V\n0.499998 0.000020 0.323629 O\n0.999993 0.999912 0.823529 O\n0.500002 0.499988 0.176512 O\n0.000005 0.500039 0.676351 O\n0.999990 0.499968 0.335092 O\n0.499934 0.499981 0.834990 O\n0.000019 0.000102 0.164948 O\n0.500070 0.000010 0.664909 O\n0.249704 0.750002 0.999861 O\n0.750065 0.750088 0.500077 O\n0.749855 0.249880 0.000110 O\n0.250123 0.250020 0.499935 O\n0.250191 0.249975 0.000079 O\n0.749841 0.249939 0.499978 O\n0.750295 0.750012 0.999903 O\n0.249911 0.750039 0.500028 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"La",
"V",
"O"
],
"chemical_system": "La-O-Sr-V",
"density": 5.78699545797807,
"density_atomic": 0.07144246580612343,
"volume": 391.92376248581394,
"volume_molar": 8.429357374565638,
"formula_full": "Sr4 La4 V4 O16",
"formula_reduced": "SrLaVO4",
"formula_anonymous": "ABCD4",
"energy": -232.0205873,
"energy_per_atom": -8.286449546428571,
"energy_above_hull": null,
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"energy_uncorrected": -214.2285873,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:24.067000Z",
"spacegroup": 63
},
{
"id": "mp-1212638",
"created_at": "2022-09-04T14:48:12.905593Z",
"structure_string": "Gd2 Cu1 Ge4 O12\n1.0\n-5.003354 0.000000 0.000000\n1.597746 7.182467 0.000000\n-0.457558 -3.304792 -7.405262\nGd Cu Ge O\n2 1 4 12\ndirect\n0.959777 0.770571 0.547286 Gd\n0.040223 0.229429 0.452714 Gd\n0.000000 0.000000 0.000000 Cu\n0.424715 0.619621 0.796051 Ge\n0.575285 0.380379 0.203949 Ge\n0.540886 0.168652 0.781344 Ge\n0.459114 0.831348 0.218656 Ge\n0.747673 0.777638 0.807205 O\n0.252327 0.222362 0.192795 O\n0.733519 0.293163 0.992063 O\n0.266481 0.706837 0.007937 O\n0.780754 0.424997 0.390085 O\n0.219246 0.575003 0.609915 O\n0.752754 0.003891 0.202181 O\n0.247246 0.996109 0.797819 O\n0.425567 0.350445 0.721817 O\n0.574433 0.649555 0.278183 O\n0.768129 0.064409 0.613256 O\n0.231871 0.935591 0.386744 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Gd",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Gd-Ge-O",
"density": 5.370003074718798,
"density_atomic": 0.07139672676356693,
"volume": 266.11864242627325,
"volume_molar": 8.434757492374345,
"formula_full": "Gd2 Cu1 Ge4 O12",
"formula_reduced": "Gd2Cu(GeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -157.46455368,
"energy_per_atom": -8.287608088421052,
"energy_above_hull": null,
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"energy_uncorrected": -149.22055368,
"band_gap": 0.6917,
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"is_magnetic": true,
"total_magnetization": 12.9899652,
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"updated_at": "2021-11-28T01:38:36.131000Z",
"spacegroup": 2
}
]
}