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{
"id": "mp-28410",
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{
"id": "mp-571143",
"created_at": "2022-09-04T14:40:24.549582Z",
"structure_string": "Ti2 Cl6\n1.0\n3.368580 -5.834551 0.000000\n3.368580 5.834551 0.000000\n0.000000 0.000000 5.721476\nTi Cl\n2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.711351 0.000000 0.750000 Cl\n0.000000 0.288649 0.250000 Cl\n0.288649 0.000000 0.250000 Cl\n0.000000 0.711351 0.750000 Cl\n0.711351 0.711351 0.250000 Cl\n0.288649 0.288649 0.750000 Cl\n",
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"updated_at": "2021-11-28T01:34:54.004000Z",
"spacegroup": 193
},
{
"id": "mp-1380484",
"created_at": "2022-09-04T14:40:19.935960Z",
"structure_string": "Fe4 P8 O28\n1.0\n-6.451015 0.000000 0.000000\n2.848371 9.245747 0.000000\n-0.775185 -4.524459 -9.606708\nFe P O\n4 8 28\ndirect\n0.374618 0.497009 0.747982 Fe\n0.625382 0.502991 0.252018 Fe\n0.727279 0.092457 0.220865 Fe\n0.272721 0.907543 0.779135 Fe\n0.415437 0.681930 0.537177 P\n0.073016 0.183674 0.794079 P\n0.889940 0.549171 0.698116 P\n0.584563 0.318070 0.462823 P\n0.311341 0.800802 0.035018 P\n0.926984 0.816326 0.205921 P\n0.110060 0.450829 0.301884 P\n0.688659 0.199198 0.964982 P\n0.439012 0.673142 0.677488 O\n0.550701 0.071865 0.827697 O\n0.797592 0.453275 0.537605 O\n0.304721 0.456615 0.209809 O\n0.453878 0.915966 0.167725 O\n0.002413 0.271554 0.281559 O\n0.390753 0.658049 0.943739 O\n0.601991 0.657171 0.442602 O\n0.107574 0.051118 0.824133 O\n0.560988 0.326858 0.322512 O\n0.270973 0.891274 0.955822 O\n0.609247 0.341951 0.056261 O\n0.729027 0.108726 0.044178 O\n0.695279 0.543385 0.790191 O\n0.997587 0.728446 0.718441 O\n0.921329 0.266154 0.911368 O\n0.398009 0.342829 0.557398 O\n0.078671 0.733846 0.088632 O\n0.202408 0.546725 0.462395 O\n0.722141 0.673802 0.188987 O\n0.892426 0.948882 0.175867 O\n0.361373 0.840208 0.580580 O\n0.944622 0.515873 0.272074 O\n0.055378 0.484127 0.727926 O\n0.638627 0.159792 0.419420 O\n0.042373 0.883912 0.348421 O\n0.277859 0.326198 0.811013 O\n0.956430 0.104095 0.648423 O\n",
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"spacegroup": 1
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{
"id": "mp-753891",
"created_at": "2022-09-04T14:40:14.586358Z",
"structure_string": "Zr4 Ti4 O16\n1.0\n4.853019 0.000000 0.000000\n-0.009276 5.664431 0.000000\n-0.307473 -0.059852 10.185907\nZr Ti O\n4 4 16\ndirect\n0.004078 0.699589 0.873629 Zr\n0.992005 0.299980 0.117960 Zr\n0.998358 0.694313 0.376723 Zr\n0.491574 0.187499 0.382821 Zr\n0.999480 0.308492 0.630396 Ti\n0.499967 0.178508 0.869607 Ti\n0.501264 0.823036 0.123689 Ti\n0.503156 0.809606 0.627087 Ti\n0.234757 0.615940 0.044284 O\n0.249394 0.606281 0.545839 O\n0.210688 0.399387 0.288866 O\n0.232359 0.377763 0.789343 O\n0.307255 0.889105 0.783799 O\n0.269049 0.899370 0.274324 O\n0.244623 0.102784 0.544615 O\n0.285432 0.106853 0.023613 O\n0.701027 0.885114 0.471257 O\n0.728825 0.904580 0.972027 O\n0.743964 0.115689 0.714542 O\n0.724848 0.094453 0.219046 O\n0.745802 0.608186 0.206096 O\n0.796462 0.387708 0.469984 O\n0.760461 0.392076 0.948356 O\n0.775172 0.613685 0.702098 O\n",
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"elements": [
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],
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"density": 4.817554599524885,
"density_atomic": 0.08571232041783797,
"volume": 280.0064201155993,
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"formula_full": "Zr4 Ti4 O16",
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"formula_anonymous": "ABC4",
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{
"id": "mp-1199335",
"created_at": "2022-09-04T14:40:06.285465Z",
"structure_string": "Sb4 H36 C6 I18 N18\n1.0\n5.713424 -6.925489 0.000000\n5.713424 6.925489 0.000000\n0.000000 0.000000 21.702370\nSb H C I N\n4 36 6 18 18\ndirect\n0.733624 0.266376 0.847310 Sb\n0.266376 0.733624 0.152690 Sb\n0.733624 0.266376 0.652690 Sb\n0.266376 0.733624 0.347310 Sb\n0.200420 0.645860 0.750000 H\n0.645860 0.200420 0.250000 H\n0.799580 0.354140 0.250000 H\n0.354140 0.799580 0.750000 H\n0.334686 0.457134 0.875386 H\n0.457134 0.334686 0.124614 H\n0.334686 0.457134 0.624614 H\n0.457134 0.334686 0.375386 H\n0.665314 0.542866 0.124614 H\n0.542866 0.665314 0.875386 H\n0.665314 0.542866 0.375386 H\n0.542866 0.665314 0.624614 H\n0.159711 0.483041 0.903630 H\n0.483041 0.159711 0.096370 H\n0.159711 0.483041 0.596370 H\n0.483041 0.159711 0.403630 H\n0.840289 0.516959 0.096370 H\n0.516959 0.840289 0.903630 H\n0.840289 0.516959 0.403630 H\n0.516959 0.840289 0.596370 H\n0.281970 0.871037 0.941149 H\n0.871037 0.281970 0.058851 H\n0.281970 0.871037 0.558851 H\n0.871037 0.281970 0.441149 H\n0.718030 0.128963 0.058851 H\n0.128963 0.718030 0.941149 H\n0.718030 0.128963 0.441149 H\n0.128963 0.718030 0.558851 H\n0.127685 0.082957 0.750000 H\n0.082957 0.127685 0.250000 H\n0.872315 0.917043 0.250000 H\n0.917043 0.872315 0.750000 H\n0.311282 0.045950 0.750000 H\n0.045950 0.311282 0.250000 H\n0.688718 0.954050 0.250000 H\n0.954050 0.688718 0.750000 H\n0.326742 0.673258 0.905030 C\n0.673258 0.326742 0.094970 C\n0.326742 0.673258 0.594970 C\n0.673258 0.326742 0.405030 C\n0.143402 0.856598 0.750000 C\n0.856598 0.143402 0.250000 C\n0.639872 0.990049 0.750000 I\n0.990049 0.639872 0.250000 I\n0.360128 0.009951 0.250000 I\n0.009951 0.360128 0.750000 I\n0.550242 0.449758 0.750000 I\n0.449758 0.550242 0.250000 I\n0.828929 0.543473 0.919543 I\n0.543473 0.828929 0.080457 I\n0.828929 0.543473 0.580457 I\n0.543473 0.828929 0.419543 I\n0.171071 0.456527 0.080457 I\n0.456527 0.171071 0.919543 I\n0.171071 0.456527 0.419543 I\n0.456527 0.171071 0.580457 I\n0.909430 0.090570 0.918197 I\n0.090570 0.909430 0.081803 I\n0.909430 0.090570 0.581803 I\n0.090570 0.909430 0.418197 I\n0.240036 0.759964 0.750000 N\n0.759964 0.240036 0.250000 N\n0.268608 0.528168 0.892015 N\n0.528168 0.268608 0.107985 N\n0.268608 0.528168 0.607985 N\n0.528168 0.268608 0.392015 N\n0.731392 0.471832 0.107985 N\n0.471832 0.731392 0.892015 N\n0.731392 0.471832 0.392015 N\n0.471832 0.731392 0.607985 N\n0.238790 0.761210 0.930198 N\n0.761210 0.238790 0.069802 N\n0.238790 0.761210 0.569802 N\n0.761210 0.238790 0.430198 N\n0.197492 0.005980 0.750000 N\n0.005980 0.197492 0.250000 N\n0.802508 0.994020 0.250000 N\n0.994020 0.802508 0.750000 N\n",
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"volume": 1717.4498233211873,
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"formula_full": "Sb4 H36 C6 I18 N18",
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"energy": -413.14435281,
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"spacegroup": 63
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{
"id": "mp-1573004",
"created_at": "2022-09-04T14:40:16.323900Z",
"structure_string": "Li4 Mn4 Fe2 O12\n1.0\n5.126375 0.072700 0.000073\n-2.513334 4.468541 0.000103\n0.000138 0.000315 10.295944\nLi Mn Fe O\n4 4 2 12\ndirect\n0.124803 0.621705 0.748367 Li\n0.378285 0.875198 0.251637 Li\n0.624776 0.121667 0.751633 Li\n0.878329 0.375198 0.248366 Li\n0.165635 0.834432 0.499997 Mn\n0.338954 0.661056 0.999994 Mn\n0.665445 0.334541 0.999988 Mn\n0.838921 0.161094 0.500013 Mn\n0.996164 0.003834 0.999989 Fe\n0.495996 0.504003 0.500013 Fe\n0.162960 0.157127 0.596174 O\n0.342770 0.337098 0.096143 O\n0.662897 0.657220 0.903836 O\n0.842873 0.837055 0.403849 O\n0.002799 0.653374 0.098864 O\n0.954214 0.313033 0.887456 O\n0.186978 0.545781 0.387472 O\n0.454220 0.813022 0.612540 O\n0.346619 0.997193 0.901122 O\n0.502745 0.153337 0.401113 O\n0.846666 0.497257 0.598903 O\n0.686949 0.045776 0.112530 O\n",
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"volume": 237.7347495212177,
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"formula_full": "Li4 Mn4 Fe2 O12",
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"energy": -163.68314083,
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"spacegroup": 41
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{
"id": "mp-569339",
"created_at": "2022-09-04T14:40:22.092434Z",
"structure_string": "Cu20 Sn6\n1.0\n3.612399 -6.256859 0.000000\n3.612399 6.256859 0.000000\n0.000000 0.000000 8.780265\nCu Sn\n20 6\ndirect\n0.318110 0.000000 0.554771 Cu\n0.000000 0.000000 0.661247 Cu\n0.000000 0.681890 0.445229 Cu\n0.000000 0.316558 0.232676 Cu\n0.683442 0.683442 0.232676 Cu\n0.681890 0.681890 0.554771 Cu\n0.000000 0.000000 0.338753 Cu\n0.272025 0.000000 0.908555 Cu\n0.316558 0.000000 0.232676 Cu\n0.000000 0.272025 0.908555 Cu\n0.681890 0.000000 0.445229 Cu\n0.000000 0.318110 0.554771 Cu\n0.316558 0.316558 0.767324 Cu\n0.272025 0.272025 0.091445 Cu\n0.000000 0.683442 0.767324 Cu\n0.683442 0.000000 0.767324 Cu\n0.000000 0.727975 0.091445 Cu\n0.727975 0.727975 0.908555 Cu\n0.318110 0.318110 0.445229 Cu\n0.727975 0.000000 0.091445 Cu\n0.333333 0.666667 0.333227 Sn\n0.333333 0.666667 0.666773 Sn\n0.666667 0.333333 0.666773 Sn\n0.666667 0.333333 0.333227 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n",
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{
"id": "mp-757332",
"created_at": "2022-09-04T14:40:29.565262Z",
"structure_string": "Li4 Mn3 V1 P4 O16\n1.0\n6.170368 0.000000 0.000000\n0.000000 4.789895 0.000000\n0.000000 0.005162 10.559196\nLi Mn V P O\n4 3 1 4 16\ndirect\n0.249227 0.000171 0.000348 Li\n0.750773 0.000171 0.000348 Li\n0.749004 0.500620 0.500842 Li\n0.250996 0.500620 0.500842 Li\n0.000000 0.028138 0.281715 Mn\n0.000000 0.473437 0.779606 Mn\n0.500000 0.527685 0.219707 Mn\n0.500000 0.978035 0.723113 V\n0.500000 0.089387 0.409198 P\n0.500000 0.409734 0.906657 P\n0.000000 0.589995 0.091710 P\n0.000000 0.909387 0.591836 P\n0.500000 0.209768 0.545894 O\n0.299703 0.223407 0.339508 O\n0.700297 0.223407 0.339508 O\n0.000000 0.230661 0.595972 O\n0.000000 0.269297 0.095766 O\n0.299401 0.274379 0.837441 O\n0.700599 0.274379 0.837441 O\n0.500000 0.289809 0.043529 O\n0.000000 0.711402 0.954817 O\n0.799316 0.723217 0.160755 O\n0.200684 0.723217 0.160755 O\n0.500000 0.730219 0.902539 O\n0.500000 0.768792 0.403686 O\n0.798961 0.776306 0.660694 O\n0.201039 0.776306 0.660694 O\n0.000000 0.788058 0.455076 O\n",
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"formula_full": "Li4 Mn3 V1 P4 O16",
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