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{
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"results": [
{
"id": "mp-770668",
"created_at": "2022-09-04T14:48:19.182673Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n4.323153 7.508699 0.000000\n-4.323153 7.508699 0.000000\n0.000000 3.384480 9.587163\nLi Mn Cr O\n24 11 1 36\ndirect\n0.171275 0.162870 0.250560 Li\n0.333215 0.999708 0.000437 Li\n0.170176 0.161700 0.749636 Li\n0.495940 0.838836 0.749909 Li\n0.500130 0.166643 0.749831 Li\n0.333446 0.999852 0.499963 Li\n0.495238 0.836561 0.248929 Li\n0.499714 0.166425 0.250156 Li\n0.833575 0.500286 0.749844 Li\n0.833357 0.499870 0.250169 Li\n0.838300 0.829824 0.250364 Li\n0.000292 0.666785 0.999563 Li\n0.837130 0.828725 0.749440 Li\n0.163439 0.504762 0.751071 Li\n0.166668 0.833006 0.750096 Li\n0.000148 0.666554 0.500037 Li\n0.161164 0.504060 0.250091 Li\n0.166994 0.833332 0.249904 Li\n0.504642 0.496919 0.251028 Li\n0.667586 0.332414 0.000000 Li\n0.503081 0.495358 0.748972 Li\n0.829801 0.171050 0.750386 Li\n0.666827 0.333173 0.500000 Li\n0.828950 0.170199 0.249614 Li\n0.667036 0.667395 0.001091 Mn\n0.667026 0.999698 0.000088 Mn\n0.666199 0.667103 0.500000 Mn\n0.666939 0.999747 0.499987 Mn\n0.000302 0.332974 0.999912 Mn\n0.999597 0.000403 0.000000 Mn\n0.000253 0.333061 0.500013 Mn\n0.999548 0.000452 0.500000 Mn\n0.332605 0.332964 0.998909 Mn\n0.332897 0.333801 0.500000 Mn\n0.333525 0.666475 0.500000 Mn\n0.337087 0.662913 0.000000 Cr\n0.427192 0.093328 0.114025 O\n0.571496 0.598747 0.887946 O\n0.426901 0.093665 0.614052 O\n0.596379 0.906192 0.887848 O\n0.572937 0.596218 0.388068 O\n0.596316 0.906218 0.387967 O\n0.738020 0.760428 0.112061 O\n0.760110 0.426694 0.114031 O\n0.759839 0.070973 0.112119 O\n0.736928 0.760517 0.612217 O\n0.906672 0.572808 0.885975 O\n0.906086 0.929794 0.887918 O\n0.760215 0.427010 0.614126 O\n0.760329 0.070424 0.612130 O\n0.929027 0.240161 0.887881 O\n0.906335 0.573099 0.385948 O\n0.906082 0.929692 0.387943 O\n0.929576 0.239671 0.387870 O\n0.070206 0.093914 0.112082 O\n0.093808 0.403621 0.112152 O\n0.093592 0.761511 0.114213 O\n0.070308 0.093918 0.612057 O\n0.239572 0.261980 0.887939 O\n0.238489 0.906408 0.885787 O\n0.093782 0.403684 0.612033 O\n0.093526 0.760449 0.613886 O\n0.262685 0.570168 0.886579 O\n0.239483 0.263072 0.387783 O\n0.239551 0.906474 0.386114 O\n0.262967 0.572906 0.387808 O\n0.401253 0.428504 0.112054 O\n0.429832 0.737315 0.113421 O\n0.403782 0.427063 0.611932 O\n0.573306 0.239890 0.885969 O\n0.427094 0.737033 0.612192 O\n0.572990 0.239785 0.385874 O\n",
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],
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"volume": 622.4226782217779,
"volume_molar": 5.205995806205185,
"formula_full": "Li24 Mn11 Cr1 O36",
"formula_reduced": "Li24Mn11CrO36",
"formula_anonymous": "AB11C24D36",
"energy": -492.38429718,
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"updated_at": "2021-11-28T01:39:05.566000Z",
"spacegroup": 5
},
{
"id": "mp-772659",
"created_at": "2022-09-04T14:47:23.683615Z",
"structure_string": "Li12 Cr4 O16\n1.0\n5.796672 0.000000 0.000000\n0.000000 5.796672 0.000000\n0.000000 0.000000 8.232559\nLi Cr O\n12 4 16\ndirect\n0.000000 0.249645 0.000000 Li\n0.000000 0.750218 0.000000 Li\n0.000000 0.249782 0.500000 Li\n0.000000 0.750355 0.500000 Li\n0.253759 0.500000 0.250000 Li\n0.249645 0.000000 0.750000 Li\n0.249782 0.000000 0.250000 Li\n0.500000 0.253759 0.500000 Li\n0.500000 0.746241 0.000000 Li\n0.750218 0.000000 0.750000 Li\n0.750355 0.000000 0.250000 Li\n0.746241 0.500000 0.750000 Li\n0.224228 0.500000 0.750000 Cr\n0.500000 0.224228 0.000000 Cr\n0.500000 0.775772 0.500000 Cr\n0.775772 0.500000 0.250000 Cr\n0.021052 0.271490 0.743405 O\n0.021052 0.728510 0.756595 O\n0.269877 0.491514 0.979486 O\n0.269877 0.508486 0.520514 O\n0.271490 0.021052 0.006595 O\n0.271490 0.978948 0.493405 O\n0.491514 0.269877 0.770514 O\n0.491514 0.730123 0.729486 O\n0.508486 0.269877 0.229486 O\n0.508486 0.730123 0.270514 O\n0.728510 0.978948 0.506595 O\n0.728510 0.021052 0.993405 O\n0.730123 0.491514 0.020514 O\n0.730123 0.508486 0.479486 O\n0.978948 0.271490 0.256595 O\n0.978948 0.728510 0.243405 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.285155219979539,
"density_atomic": 0.11567983826537175,
"volume": 276.62555964671554,
"volume_molar": 5.205868931269678,
"formula_full": "Li12 Cr4 O16",
"formula_reduced": "Li3CrO4",
"formula_anonymous": "AB3C4",
"energy": -207.58553969,
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"updated_at": "2021-11-28T01:38:00.214000Z",
"spacegroup": 91
},
{
"id": "mp-720644",
"created_at": "2022-09-04T14:43:59.940575Z",
"structure_string": "P4 H36 N8 O16\n1.0\n6.715850 0.000000 0.000000\n0.000000 8.101350 0.000000\n0.000000 3.654331 10.167603\nP H N O\n4 36 8 16\ndirect\n0.609046 0.316957 0.750878 P\n0.109046 0.183043 0.249122 P\n0.390954 0.683043 0.249122 P\n0.890954 0.816957 0.750878 P\n0.632131 0.550057 0.821688 H\n0.132131 0.949943 0.178312 H\n0.367869 0.449943 0.178312 H\n0.867869 0.050057 0.821688 H\n0.334891 0.912819 0.477259 H\n0.834891 0.587181 0.522741 H\n0.665109 0.087181 0.522741 H\n0.165109 0.412819 0.477259 H\n0.520731 0.804233 0.584246 H\n0.020731 0.695767 0.415754 H\n0.479269 0.195767 0.415754 H\n0.979269 0.304233 0.584246 H\n0.379549 0.702214 0.497862 H\n0.879549 0.797786 0.502138 H\n0.620451 0.297786 0.502138 H\n0.120451 0.202214 0.497862 H\n0.273100 0.757588 0.622391 H\n0.773100 0.742412 0.377609 H\n0.726900 0.242412 0.377609 H\n0.226900 0.257588 0.622391 H\n0.100193 0.497066 0.823941 H\n0.600193 0.002934 0.176059 H\n0.899807 0.502934 0.176059 H\n0.399807 0.997066 0.823941 H\n0.976985 0.298588 0.875349 H\n0.476985 0.201412 0.124651 H\n0.023015 0.701412 0.124651 H\n0.523015 0.798588 0.875349 H\n0.222634 0.311687 0.831351 H\n0.722634 0.188313 0.168649 H\n0.777366 0.688313 0.168649 H\n0.277366 0.811687 0.831351 H\n0.156912 0.343043 0.973467 H\n0.656912 0.156957 0.026533 H\n0.843088 0.656957 0.026533 H\n0.343088 0.843043 0.973467 H\n0.380346 0.793321 0.546840 N\n0.880346 0.706679 0.453160 N\n0.619654 0.206679 0.453160 N\n0.119654 0.293321 0.546840 N\n0.112798 0.361672 0.876537 N\n0.612798 0.138328 0.123463 N\n0.887202 0.638328 0.123463 N\n0.387202 0.861672 0.876537 N\n0.530120 0.475258 0.795482 O\n0.030120 0.024742 0.204518 O\n0.469880 0.524742 0.204518 O\n0.969880 0.975258 0.795482 O\n0.415634 0.222292 0.736218 O\n0.915634 0.277708 0.263782 O\n0.584366 0.777708 0.263782 O\n0.084366 0.722292 0.736218 O\n0.727043 0.389676 0.621195 O\n0.227043 0.110324 0.378805 O\n0.272957 0.610324 0.378805 O\n0.772957 0.889676 0.621195 O\n0.742651 0.196770 0.862586 O\n0.242651 0.303230 0.137414 O\n0.257349 0.803230 0.137414 O\n0.757349 0.696770 0.862586 O\n",
"nsites": 64,
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"elements": [
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"H",
"N",
"O"
],
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"density": 1.58559034923899,
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"volume": 553.1933660515751,
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"formula_full": "P4 H36 N8 O16",
"formula_reduced": "PH9(NO2)2",
"formula_anonymous": "AB2C4D9",
"energy": -369.68646215,
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"updated_at": "2021-11-28T01:36:07.217000Z",
"spacegroup": 14
},
{
"id": "mp-1018027",
"created_at": "2022-09-04T14:43:20.594525Z",
"structure_string": "V1 N1\n1.0\n1.372057 -2.376472 0.000000\n1.372057 2.376472 0.000000\n0.000000 0.000000 2.650884\nV N\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.666667 0.333333 0.500000 N\n",
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],
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"formula_full": "V1 N1",
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"spacegroup": 187
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{
"id": "mp-759722",
"created_at": "2022-09-04T14:43:39.679334Z",
"structure_string": "Si2 H16 N4 F12\n1.0\n2.969464 -5.143262 0.000000\n2.969464 5.143262 0.000000\n0.000000 0.000000 9.620941\nSi H N F\n2 16 4 12\ndirect\n0.333333 0.666667 0.248134 Si\n0.666667 0.333333 0.748134 Si\n0.094615 0.905385 0.546413 H\n0.144439 0.572219 0.904715 H\n0.000000 0.000000 0.188259 H\n0.000000 0.000000 0.688259 H\n0.094615 0.189230 0.546413 H\n0.333333 0.666667 0.762897 H\n0.427781 0.855561 0.904715 H\n0.189230 0.094615 0.046413 H\n0.427781 0.572219 0.904715 H\n0.572219 0.427781 0.404715 H\n0.810770 0.905385 0.546413 H\n0.905385 0.810770 0.046413 H\n0.572219 0.144439 0.404715 H\n0.666667 0.333333 0.262897 H\n0.855561 0.427781 0.404715 H\n0.905385 0.094615 0.046413 H\n0.000000 0.000000 0.081266 N\n0.000000 0.000000 0.581266 N\n0.333333 0.666667 0.869764 N\n0.666667 0.333333 0.369764 N\n0.196366 0.803634 0.352650 F\n0.059677 0.529839 0.146077 F\n0.470161 0.940323 0.146077 F\n0.196366 0.392732 0.352650 F\n0.470161 0.529839 0.146077 F\n0.607268 0.803634 0.352650 F\n0.392732 0.196366 0.852650 F\n0.529839 0.470161 0.646077 F\n0.803634 0.607268 0.852650 F\n0.529839 0.059677 0.646077 F\n0.940323 0.470161 0.646077 F\n0.803634 0.196366 0.852650 F\n",
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"volume": 293.876094484572,
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"formula_full": "Si2 H16 N4 F12",
"formula_reduced": "SiH8(NF3)2",
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"updated_at": "2021-11-28T01:36:17.681000Z",
"spacegroup": 186
},
{
"id": "mp-770619",
"created_at": "2022-09-04T14:48:18.368801Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n4.323129 7.506183 0.000000\n-4.323129 7.506183 0.000000\n0.000000 1.621055 9.588936\nLi Mn Cr O\n24 11 1 36\ndirect\n0.835560 0.003818 0.250613 Li\n0.751316 0.248684 0.000000 Li\n0.669408 0.162562 0.748820 Li\n0.585121 0.082871 0.498772 Li\n0.510484 0.324449 0.249236 Li\n0.497319 0.004054 0.250298 Li\n0.339554 0.164923 0.750502 Li\n0.327738 0.502826 0.753780 Li\n0.251432 0.748568 0.500000 Li\n0.162362 0.342924 0.249859 Li\n0.171963 0.665292 0.251168 Li\n0.085061 0.585269 0.998656 Li\n0.008918 0.831439 0.748159 Li\n0.995946 0.502681 0.749702 Li\n0.996182 0.164440 0.749387 Li\n0.917129 0.414879 0.501228 Li\n0.835077 0.660446 0.249498 Li\n0.837438 0.330592 0.251180 Li\n0.675551 0.489516 0.750764 Li\n0.657076 0.837638 0.750141 Li\n0.497174 0.672262 0.246220 Li\n0.414731 0.914939 0.001344 Li\n0.334708 0.828037 0.748832 Li\n0.168561 0.991082 0.251841 Li\n0.918605 0.081395 0.500000 Mn\n0.418105 0.581895 0.000000 Mn\n0.418199 0.250576 0.000450 Mn\n0.250044 0.415893 0.502185 Mn\n0.250362 0.083944 0.500935 Mn\n0.083734 0.916266 0.000000 Mn\n0.084799 0.250759 0.001243 Mn\n0.916056 0.749638 0.499065 Mn\n0.749241 0.915201 0.998757 Mn\n0.749424 0.581801 0.999550 Mn\n0.584107 0.749956 0.497815 Mn\n0.581043 0.418957 0.500000 Cr\n0.883850 0.023727 0.887802 O\n0.718590 0.213550 0.386087 O\n0.620241 0.118150 0.113878 O\n0.550280 0.047674 0.886432 O\n0.526502 0.381355 0.888481 O\n0.450142 0.309303 0.614340 O\n0.311362 0.452149 0.113077 O\n0.383601 0.521034 0.388591 O\n0.286647 0.143697 0.112767 O\n0.358588 0.214594 0.389101 O\n0.217922 0.715403 0.886385 O\n0.215608 0.359230 0.889050 O\n0.192059 0.049484 0.888616 O\n0.141608 0.286033 0.613308 O\n0.119342 0.619216 0.615287 O\n0.976273 0.116150 0.112198 O\n0.049428 0.547979 0.387196 O\n0.049264 0.190007 0.388550 O\n0.950516 0.807941 0.111384 O\n0.952326 0.449720 0.113568 O\n0.028468 0.878734 0.389153 O\n0.881850 0.379759 0.886122 O\n0.856303 0.713353 0.887233 O\n0.809993 0.950736 0.611450 O\n0.785406 0.641412 0.610899 O\n0.786450 0.281410 0.613913 O\n0.640770 0.784392 0.110950 O\n0.713967 0.858392 0.386692 O\n0.618645 0.473498 0.111519 O\n0.690697 0.549858 0.385660 O\n0.547851 0.688638 0.886923 O\n0.478966 0.616399 0.611409 O\n0.452021 0.950572 0.612804 O\n0.380784 0.880658 0.384713 O\n0.284597 0.782078 0.113615 O\n0.121266 0.971532 0.610847 O\n",
"nsites": 72,
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"elements": [
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"density": 3.7325949727477488,
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"volume": 622.325732238641,
"volume_molar": 5.205184941821064,
"formula_full": "Li24 Mn11 Cr1 O36",
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"formula_anonymous": "AB11C24D36",
"energy": -492.27898249,
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"spacegroup": 5
},
{
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