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{
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{
"id": "mp-9107",
"created_at": "2022-09-04T14:46:54.549825Z",
"structure_string": "Na2 Zr2 Cu2 S6\n1.0\n1.855824 -6.554261 0.000000\n1.855824 6.554261 0.000000\n0.000000 0.000000 9.807880\nNa Zr Cu S\n2 2 2 6\ndirect\n0.249156 0.750844 0.750000 Na\n0.750844 0.249156 0.250000 Na\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.529663 0.470337 0.750000 Cu\n0.470337 0.529663 0.250000 Cu\n0.078026 0.921974 0.250000 S\n0.630593 0.369407 0.939910 S\n0.921974 0.078026 0.750000 S\n0.630593 0.369407 0.560090 S\n0.369407 0.630593 0.060090 S\n0.369407 0.630593 0.439910 S\n",
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{
"id": "mp-1639755",
"created_at": "2022-09-04T14:46:54.574045Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.830003 0.002582 0.485916\n-1.675271 9.611454 1.315743\n-2.667028 -0.586968 15.453634\nLi Mn Co O\n14 8 2 24\ndirect\n0.500093 0.000142 0.166568 Li\n0.999912 0.999854 0.666766 Li\n0.621399 0.242412 0.042449 Li\n0.120246 0.241983 0.543433 Li\n0.379763 0.758016 0.289904 Li\n0.878606 0.757587 0.790888 Li\n0.877980 0.756190 0.129734 Li\n0.377913 0.756091 0.630005 Li\n0.122094 0.243908 0.203332 Li\n0.622030 0.243817 0.703603 Li\n0.627298 0.254262 0.372555 Li\n0.126528 0.254095 0.873112 Li\n0.872708 0.745736 0.460781 Li\n0.373477 0.745904 0.960222 Li\n0.001515 0.002319 0.003641 Mn\n0.501479 0.002331 0.503620 Mn\n0.998528 0.997667 0.329719 Mn\n0.498485 0.997676 0.829687 Mn\n0.248853 0.497397 0.081274 Mn\n0.748800 0.497081 0.581720 Mn\n0.751199 0.502895 0.251598 Mn\n0.251075 0.502626 0.752054 Mn\n0.749998 0.499996 0.916667 Co\n0.250003 0.499998 0.416665 Co\n0.052863 0.106441 0.437066 O\n0.552468 0.106336 0.937126 O\n0.447145 0.893559 0.396274 O\n0.947532 0.893655 0.896202 O\n0.808371 0.615995 0.028540 O\n0.307588 0.616030 0.529138 O\n0.192415 0.383969 0.304196 O\n0.691619 0.384028 0.804790 O\n0.056531 0.112461 0.089271 O\n0.556290 0.112488 0.589224 O\n0.943720 0.887516 0.244117 O\n0.443470 0.887526 0.744056 O\n0.309062 0.620521 0.196475 O\n0.812327 0.620287 0.697140 O\n0.687656 0.379732 0.136189 O\n0.190944 0.379485 0.636858 O\n0.555983 0.113655 0.279504 O\n0.055996 0.113674 0.779486 O\n0.444003 0.886316 0.053842 O\n0.944026 0.886345 0.553835 O\n0.806183 0.614459 0.365424 O\n0.322022 0.614183 0.866393 O\n0.693822 0.385534 0.467911 O\n0.177980 0.385821 0.966946 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.959654613304684,
"density_atomic": 0.11021234744137674,
"volume": 435.52288935259065,
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"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.00376097000003,
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"spacegroup": 12
},
{
"id": "mp-554631",
"created_at": "2022-09-04T14:46:54.585336Z",
"structure_string": "Sb8 P12 O48\n1.0\n8.871309 0.000000 0.000000\n0.000000 8.544703 0.000000\n0.000000 8.300693 12.103892\nSb P O\n8 12 48\ndirect\n0.033265 0.637176 0.614161 Sb\n0.030525 0.865119 0.883517 Sb\n0.466735 0.637176 0.114161 Sb\n0.969475 0.134881 0.116483 Sb\n0.530525 0.134881 0.616483 Sb\n0.966735 0.362824 0.385839 Sb\n0.533265 0.362824 0.885839 Sb\n0.469475 0.865119 0.383517 Sb\n0.116526 0.750294 0.353113 P\n0.618022 0.526850 0.353202 P\n0.381978 0.473150 0.646798 P\n0.257005 0.042090 0.995611 P\n0.883474 0.249706 0.646887 P\n0.757005 0.957910 0.504389 P\n0.881978 0.526850 0.853202 P\n0.742995 0.957910 0.004389 P\n0.242995 0.042090 0.495611 P\n0.616526 0.249706 0.146887 P\n0.118022 0.473150 0.146798 P\n0.383474 0.750294 0.853113 P\n0.223448 0.493980 0.686065 O\n0.904984 0.349070 0.520304 O\n0.065718 0.610269 0.322675 O\n0.664790 0.762763 0.048385 O\n0.807158 0.957917 0.101680 O\n0.861141 0.992243 0.918345 O\n0.480046 0.931309 0.789100 O\n0.934282 0.389731 0.677325 O\n0.011991 0.379302 0.249224 O\n0.374628 0.337664 0.609070 O\n0.213982 0.781466 0.826485 O\n0.556964 0.329057 0.442765 O\n0.404984 0.650930 0.979696 O\n0.192842 0.042083 0.898320 O\n0.519954 0.068691 0.210900 O\n0.835210 0.762763 0.548385 O\n0.488009 0.379302 0.749224 O\n0.307158 0.042083 0.398320 O\n0.164790 0.237237 0.451615 O\n0.565718 0.389731 0.177325 O\n0.335210 0.237237 0.951615 O\n0.786018 0.218534 0.173515 O\n0.713982 0.218534 0.673515 O\n0.361141 0.007757 0.581655 O\n0.276552 0.493980 0.186065 O\n0.511991 0.620698 0.250776 O\n0.980046 0.068691 0.710900 O\n0.138859 0.007757 0.081655 O\n0.776552 0.506020 0.313935 O\n0.443036 0.670943 0.557235 O\n0.286018 0.781466 0.326485 O\n0.625372 0.662336 0.390930 O\n0.638859 0.992243 0.418345 O\n0.988009 0.620698 0.750776 O\n0.019954 0.931309 0.289100 O\n0.943036 0.329057 0.942765 O\n0.723448 0.506020 0.813935 O\n0.095016 0.650930 0.479696 O\n0.378772 0.885898 0.061147 O\n0.692842 0.957917 0.601680 O\n0.434282 0.610269 0.822675 O\n0.595016 0.349070 0.020304 O\n0.874628 0.662336 0.890930 O\n0.621228 0.114102 0.938853 O\n0.125372 0.337664 0.109070 O\n0.056964 0.670943 0.057235 O\n0.121228 0.885898 0.561147 O\n0.878772 0.114102 0.438853 O\n",
"nsites": 68,
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"elements": [
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"P",
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],
"chemical_system": "O-P-Sb",
"density": 3.8255175070967558,
"density_atomic": 0.0741138192898896,
"volume": 917.507701688184,
"volume_molar": 8.125530188162257,
"formula_full": "Sb8 P12 O48",
"formula_reduced": "Sb2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -492.55449278,
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"spacegroup": 14
},
{
"id": "mp-5381",
"created_at": "2022-09-04T14:46:55.055790Z",
"structure_string": "U2 P1 N2\n1.0\n1.898626 -3.288517 0.000000\n1.898626 3.288517 0.000000\n0.000000 0.000000 6.537674\nU P N\n2 1 2\ndirect\n0.666667 0.333333 0.719318 U\n0.333333 0.666667 0.280682 U\n0.000000 0.000000 0.000000 P\n0.333333 0.666667 0.628809 N\n0.666667 0.333333 0.371191 N\n",
"nsites": 5,
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],
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"spacegroup": 164
},
{
"id": "mp-1046651",
"created_at": "2022-09-04T14:46:54.552437Z",
"structure_string": "Mn2 Zn2 P2 O10\n1.0\n3.712891 0.055736 -4.129363\n3.286170 -6.159232 0.002343\n0.038652 0.017151 -8.296475\nMn Zn P O\n2 2 2 10\ndirect\n0.499447 0.486097 0.994756 Mn\n0.499467 0.986222 0.996430 Mn\n0.502233 0.230123 0.680024 Zn\n0.503029 0.730107 0.307943 Zn\n0.498475 0.236176 0.357451 P\n0.497925 0.736269 0.635048 P\n0.461375 0.065081 0.269318 O\n0.535378 0.408750 0.233483 O\n0.535569 0.908511 0.722031 O\n0.459039 0.565282 0.760907 O\n0.861924 0.631384 0.329724 O\n0.136396 0.840201 0.691335 O\n0.136355 0.339996 0.662585 O\n0.862037 0.131161 0.299328 O\n0.499142 0.735895 0.081163 O\n0.498940 0.235874 0.910488 O\n",
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"elements": [
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],
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"formula_full": "Mn2 Zn2 P2 O10",
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{
"id": "mp-560771",
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"structure_string": "La4 Ti9 Si4 O30\n1.0\n2.892546 6.854675 0.000000\n-2.892546 6.854675 0.000000\n0.000000 1.368095 14.283824\nLa Ti Si O\n4 9 4 30\ndirect\n0.983266 0.983266 0.308575 La\n0.700870 0.700870 0.313653 La\n0.299130 0.299130 0.686347 La\n0.016734 0.016734 0.691425 La\n0.900190 0.372067 0.890475 Ti\n0.131244 0.131244 0.118106 Ti\n0.596400 0.596400 0.117888 Ti\n0.372067 0.900190 0.890475 Ti\n0.403600 0.403600 0.882112 Ti\n0.627933 0.099810 0.109525 Ti\n0.868756 0.868756 0.881894 Ti\n0.500000 0.500000 0.500000 Ti\n0.099810 0.627933 0.109525 Ti\n0.347401 0.347401 0.322152 Si\n0.652599 0.652599 0.677848 Si\n0.852891 0.852891 0.534468 Si\n0.147109 0.147109 0.465532 Si\n0.753282 0.753282 0.607645 O\n0.166440 0.166440 0.574277 O\n0.144958 0.677920 0.566714 O\n0.761053 0.761053 0.133082 O\n0.246718 0.246718 0.392355 O\n0.855042 0.322080 0.433286 O\n0.734171 0.734171 0.883131 O\n0.646060 0.145023 0.783776 O\n0.414332 0.891341 0.739191 O\n0.322080 0.855042 0.433286 O\n0.108659 0.585668 0.260809 O\n0.238947 0.238947 0.866918 O\n0.961826 0.961826 0.134853 O\n0.873561 0.369669 0.024720 O\n0.833560 0.833560 0.425723 O\n0.557616 0.557616 0.618105 O\n0.369669 0.873561 0.024720 O\n0.854977 0.353940 0.216224 O\n0.585668 0.108659 0.260809 O\n0.677920 0.144958 0.566714 O\n0.630331 0.126439 0.975280 O\n0.145023 0.646060 0.783776 O\n0.353940 0.854977 0.216224 O\n0.461217 0.461217 0.119227 O\n0.265829 0.265829 0.116869 O\n0.038174 0.038174 0.865147 O\n0.442384 0.442384 0.381895 O\n0.538783 0.538783 0.880773 O\n0.891341 0.414332 0.739191 O\n0.126439 0.630331 0.975280 O\n",
"nsites": 47,
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"formula_full": "La4 Ti9 Si4 O30",
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{
"id": "mp-766308",
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"structure_string": "Ba4 Ca4 I16\n1.0\n7.155781 7.976007 0.000000\n-7.155781 7.976007 0.000000\n0.000000 5.759478 12.007412\nBa Ca I\n4 4 16\ndirect\n0.700119 0.700119 0.145437 Ba\n0.700731 0.299269 0.500000 Ba\n0.299269 0.700731 0.500000 Ba\n0.299881 0.299881 0.854563 Ba\n0.682501 0.682501 0.658863 Ca\n0.681589 0.318411 0.000000 Ca\n0.318411 0.681589 0.000000 Ca\n0.317499 0.317499 0.341137 Ca\n0.663512 0.976467 0.588322 I\n0.976467 0.663512 0.588322 I\n0.338115 0.975777 0.923549 I\n0.975777 0.338115 0.923549 I\n0.643045 0.643045 0.918922 I\n0.652724 0.652724 0.431291 I\n0.358771 0.653926 0.755980 I\n0.653926 0.358771 0.755980 I\n0.641229 0.346074 0.244020 I\n0.346074 0.641229 0.244020 I\n0.347276 0.347276 0.568709 I\n0.356955 0.356955 0.081078 I\n0.661885 0.024223 0.076451 I\n0.024223 0.661885 0.076451 I\n0.336488 0.023533 0.411678 I\n0.023533 0.336488 0.411678 I\n",
"nsites": 24,
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{
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"created_at": "2022-09-04T14:46:54.714767Z",
"structure_string": "Si12 Ru16\n1.0\n4.034167 0.000000 0.000000\n0.000000 5.234734 0.000000\n0.000000 0.000000 17.339267\nSi Ru\n12 16\ndirect\n0.750000 0.496961 0.103554 Si\n0.250000 0.503039 0.896446 Si\n0.750000 0.996961 0.396446 Si\n0.250000 0.003039 0.603554 Si\n0.750000 0.350215 0.533983 Si\n0.250000 0.649785 0.466017 Si\n0.750000 0.850215 0.966017 Si\n0.250000 0.149785 0.033983 Si\n0.750000 0.120726 0.809019 Si\n0.250000 0.879274 0.190981 Si\n0.750000 0.620726 0.690981 Si\n0.250000 0.379274 0.309019 Si\n0.750000 0.154628 0.264344 Ru\n0.250000 0.845372 0.735656 Ru\n0.750000 0.654628 0.235656 Ru\n0.250000 0.345372 0.764344 Ru\n0.750000 0.489583 0.392996 Ru\n0.250000 0.510417 0.607004 Ru\n0.750000 0.989583 0.107004 Ru\n0.250000 0.010417 0.892996 Ru\n0.750000 0.326095 0.971161 Ru\n0.250000 0.673905 0.028839 Ru\n0.750000 0.826095 0.528839 Ru\n0.250000 0.173905 0.471161 Ru\n0.750000 0.158482 0.663527 Ru\n0.250000 0.841518 0.336473 Ru\n0.750000 0.658482 0.836473 Ru\n0.250000 0.341518 0.163527 Ru\n",
"nsites": 28,
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{
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{
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{
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}