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{
"id": "mp-29657",
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"structure_string": "Na16 Ge16\n1.0\n6.676769 0.000000 0.000000\n0.000000 11.442207 0.000000\n0.000000 5.224881 10.712864\nNa Ge\n16 16\ndirect\n0.064432 0.767459 0.096876 Na\n0.564432 0.732541 0.903124 Na\n0.935568 0.232541 0.903124 Na\n0.435568 0.267459 0.096876 Na\n0.146443 0.239676 0.393334 Na\n0.646443 0.260324 0.606666 Na\n0.853557 0.760324 0.606666 Na\n0.353557 0.739676 0.393334 Na\n0.819348 0.596946 0.395960 Na\n0.319348 0.903054 0.604040 Na\n0.180652 0.403054 0.604040 Na\n0.680652 0.096946 0.395960 Na\n0.863333 0.451569 0.141025 Na\n0.363333 0.048431 0.858975 Na\n0.136667 0.548431 0.858975 Na\n0.636667 0.951569 0.141025 Na\n0.526220 0.654984 0.191550 Ge\n0.026220 0.845016 0.808450 Ge\n0.473780 0.345016 0.808450 Ge\n0.973780 0.154984 0.191550 Ge\n0.539831 0.399676 0.324434 Ge\n0.039831 0.100324 0.675566 Ge\n0.460169 0.600324 0.675566 Ge\n0.960169 0.899676 0.324434 Ge\n0.218576 0.525288 0.325751 Ge\n0.718576 0.974712 0.674249 Ge\n0.781424 0.474712 0.674249 Ge\n0.281424 0.025288 0.325751 Ge\n0.316206 0.507337 0.124390 Ge\n0.816206 0.992663 0.875610 Ge\n0.683794 0.492663 0.875610 Ge\n0.183794 0.007337 0.124390 Ge\n",
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{
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"structure_string": "Zr4 Ir2\n1.0\n-3.271627 3.271627 2.889464\n3.271627 -3.271627 2.889464\n3.271627 3.271627 -2.889464\nZr Ir\n4 2\ndirect\n0.671607 0.171607 0.843214 Zr\n0.328393 0.828393 0.156786 Zr\n0.828393 0.671607 0.500000 Zr\n0.171607 0.328393 0.500000 Zr\n0.750000 0.750000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n",
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"formula_full": "Zr4 Ir2",
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"spacegroup": 140
},
{
"id": "mp-1246783",
"created_at": "2022-09-04T14:48:07.629384Z",
"structure_string": "Hf2 Cr2 Ag2 S8\n1.0\n12.996641 0.000000 -5.666351\n0.000000 3.601837 0.000000\n-0.112943 0.000000 6.097538\nHf Cr Ag S\n2 2 2 8\ndirect\n0.753259 0.000000 0.767285 Hf\n0.253259 0.500000 0.767285 Hf\n0.246184 0.000000 0.232523 Cr\n0.746184 0.500000 0.232523 Cr\n0.001651 0.500000 0.519340 Ag\n0.501651 0.000000 0.519340 Ag\n0.138063 0.500000 0.985900 S\n0.866489 0.500000 0.034189 S\n0.638063 0.000000 0.985900 S\n0.366489 0.000000 0.034189 S\n0.143340 0.000000 0.467679 S\n0.851014 0.000000 0.493084 S\n0.643340 0.500000 0.467679 S\n0.351014 0.500000 0.493084 S\n",
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"formula_full": "Hf2 Cr2 Ag2 S8",
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"formula_anonymous": "ABCD4",
"energy": -94.98080946,
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{
"id": "mp-758823",
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"structure_string": "Li8 Fe4 Si4 O16\n1.0\n5.159561 0.000000 0.000000\n0.000000 6.287923 0.000000\n0.000000 0.000000 11.005898\nLi Fe Si O\n8 4 4 16\ndirect\n0.287318 0.867983 0.073809 Li\n0.688714 0.119678 0.161168 Li\n0.188714 0.619678 0.338832 Li\n0.787318 0.367983 0.426191 Li\n0.212682 0.867983 0.573809 Li\n0.811286 0.119678 0.661168 Li\n0.311286 0.619678 0.838832 Li\n0.712682 0.367983 0.926191 Li\n0.689759 0.618311 0.166593 Fe\n0.189759 0.118311 0.333407 Fe\n0.810241 0.618311 0.666593 Fe\n0.310241 0.118311 0.833407 Fe\n0.190864 0.367963 0.088287 Si\n0.690864 0.867963 0.411713 Si\n0.309136 0.367963 0.588287 Si\n0.809136 0.867963 0.911713 Si\n0.696869 0.868219 0.051612 O\n0.870475 0.366073 0.088471 O\n0.288610 0.584093 0.162266 O\n0.294095 0.149497 0.158519 O\n0.794095 0.649497 0.341481 O\n0.788610 0.084093 0.337734 O\n0.370475 0.866073 0.411529 O\n0.196869 0.368219 0.448388 O\n0.803131 0.868219 0.551612 O\n0.629525 0.366073 0.588471 O\n0.211390 0.584093 0.662266 O\n0.205905 0.149497 0.658519 O\n0.705905 0.649497 0.841481 O\n0.711390 0.084093 0.837734 O\n0.129525 0.866073 0.911529 O\n0.303131 0.368219 0.948388 O\n",
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"elements": [
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"formula_full": "Li8 Fe4 Si4 O16",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -231.77187433,
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"spacegroup": 33
},
{
"id": "mp-643427",
"created_at": "2022-09-04T14:48:07.647103Z",
"structure_string": "Mn4 H8 S4 O20\n1.0\n-6.106485 0.000001 3.228865\n6.322585 0.000026 4.804540\n0.000012 8.092427 0.000028\nMn H S O\n4 8 4 20\ndirect\n0.999875 0.499834 0.999889 Mn\n0.000280 0.000199 0.499975 Mn\n0.500142 0.500246 0.499857 Mn\n0.499855 0.999642 0.000291 Mn\n0.656923 0.787872 0.289434 H\n0.156845 0.787815 0.789304 H\n0.843125 0.712203 0.289440 H\n0.343131 0.712166 0.789270 H\n0.343132 0.212170 0.710738 H\n0.843038 0.212091 0.210630 H\n0.156921 0.287926 0.710768 H\n0.656912 0.287870 0.210564 H\n0.750076 0.749943 0.836237 S\n0.249862 0.750020 0.336232 S\n0.250049 0.249994 0.163824 S\n0.749895 0.249962 0.663815 S\n0.750052 0.750091 0.360829 O\n0.249960 0.749932 0.860663 O\n0.250057 0.250082 0.639354 O\n0.749962 0.249954 0.139186 O\n0.229433 0.894537 0.440532 O\n0.729532 0.894470 0.940507 O\n0.270410 0.605549 0.440513 O\n0.770581 0.605447 0.940540 O\n0.770150 0.105488 0.559440 O\n0.270333 0.105408 0.059402 O\n0.729618 0.394603 0.559414 O\n0.229864 0.394495 0.059451 O\n0.555802 0.664843 0.727741 O\n0.055815 0.664636 0.227582 O\n0.944230 0.835343 0.727687 O\n0.444133 0.835172 0.227766 O\n0.444391 0.335227 0.272343 O\n0.944388 0.335040 0.772152 O\n0.055670 0.164943 0.272260 O\n0.555558 0.164788 0.772370 O\n",
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],
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"density_atomic": 0.08941265338924445,
"volume": 402.6275771425712,
"volume_molar": 6.735222065028673,
"formula_full": "Mn4 H8 S4 O20",
"formula_reduced": "MnH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -244.27787578,
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},
{
"id": "mp-774508",
"created_at": "2022-09-04T14:48:07.648508Z",
"structure_string": "Mn3 Cr1 P4 O16\n1.0\n5.971864 0.000000 0.000000\n0.000000 4.863182 0.000000\n0.000000 0.124212 9.856579\nMn Cr P O\n3 1 4 16\ndirect\n0.500000 0.931628 0.284576 Mn\n0.500000 0.565497 0.780394 Mn\n0.000000 0.434495 0.216725 Mn\n0.000000 0.037831 0.724428 Cr\n0.000000 0.906815 0.402151 P\n0.000000 0.588295 0.903487 P\n0.500000 0.416225 0.098838 P\n0.500000 0.090656 0.598272 P\n0.000000 0.838068 0.553441 O\n0.201188 0.765502 0.328688 O\n0.798812 0.765502 0.328688 O\n0.500000 0.774097 0.617120 O\n0.500000 0.729520 0.118835 O\n0.198378 0.743827 0.827734 O\n0.801622 0.743827 0.827734 O\n0.000000 0.659140 0.054375 O\n0.500000 0.358074 0.945449 O\n0.701479 0.269101 0.169522 O\n0.298521 0.269101 0.169522 O\n0.000000 0.279741 0.884239 O\n0.000000 0.221805 0.381017 O\n0.704257 0.229932 0.669927 O\n0.295743 0.229932 0.669927 O\n0.500000 0.151392 0.444912 O\n",
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{
"id": "mp-1182756",
"created_at": "2022-09-04T14:48:07.649890Z",
"structure_string": "Cs10 Tc12 S16 Br14\n1.0\n19.138878 -5.150073 0.000000\n19.138878 5.150073 0.000000\n17.753047 0.000000 8.811880\nCs Tc S Br\n10 12 16 14\ndirect\n0.250000 0.918349 0.581651 Cs\n0.581651 0.250000 0.918349 Cs\n0.918349 0.581651 0.250000 Cs\n0.081651 0.418349 0.750000 Cs\n0.750000 0.081651 0.418349 Cs\n0.418349 0.750000 0.081651 Cs\n0.670348 0.670348 0.670348 Cs\n0.170348 0.170348 0.170348 Cs\n0.329652 0.329652 0.329652 Cs\n0.829652 0.829652 0.829652 Cs\n0.135331 0.844349 0.964087 Tc\n0.964087 0.135331 0.844349 Tc\n0.844349 0.964087 0.135331 Tc\n0.464087 0.344349 0.635331 Tc\n0.635331 0.464087 0.344349 Tc\n0.344349 0.635331 0.464087 Tc\n0.864669 0.155651 0.035913 Tc\n0.035913 0.864669 0.155651 Tc\n0.155651 0.035913 0.864669 Tc\n0.535913 0.655651 0.364669 Tc\n0.364669 0.535913 0.655651 Tc\n0.655651 0.364669 0.535913 Tc\n0.299428 0.765616 0.986841 S\n0.986841 0.299428 0.765616 S\n0.765616 0.986841 0.299428 S\n0.486841 0.265616 0.799428 S\n0.799428 0.486841 0.265616 S\n0.265616 0.799428 0.486841 S\n0.700572 0.234384 0.013159 S\n0.013159 0.700572 0.234384 S\n0.234384 0.013159 0.700572 S\n0.513159 0.734384 0.200572 S\n0.200572 0.513159 0.734384 S\n0.734384 0.200572 0.513159 S\n0.948133 0.948133 0.948133 S\n0.448133 0.448133 0.448133 S\n0.051867 0.051867 0.051867 S\n0.551867 0.551867 0.551867 S\n0.332501 0.625593 0.909124 Br\n0.909124 0.332501 0.625593 Br\n0.625593 0.909124 0.332501 Br\n0.409124 0.125593 0.832501 Br\n0.832501 0.409124 0.125593 Br\n0.125593 0.832501 0.409124 Br\n0.667499 0.374407 0.090876 Br\n0.090876 0.667499 0.374407 Br\n0.374407 0.090876 0.667499 Br\n0.590876 0.874407 0.167499 Br\n0.167499 0.590876 0.874407 Br\n0.874407 0.167499 0.590876 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
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"formula_full": "Cs10 Tc12 S16 Br14",
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{
"id": "mp-1100749",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.472823 9.787595 0.000000\n-1.472823 9.787595 0.000000\n0.000000 0.556171 10.101478\nLi Mn Co O\n9 2 5 16\ndirect\n0.610789 0.610789 0.563334 Li\n0.389211 0.389211 0.436666 Li\n0.118868 0.118868 0.306965 Li\n0.883921 0.883921 0.177940 Li\n0.621575 0.621575 0.058729 Li\n0.378425 0.378425 0.941271 Li\n0.116079 0.116079 0.822060 Li\n0.881132 0.881132 0.693035 Li\n0.000000 0.000000 0.500000 Li\n0.249770 0.249770 0.626579 Mn\n0.750230 0.750230 0.373421 Mn\n0.500817 0.500817 0.262648 Co\n0.251801 0.251801 0.119458 Co\n0.000000 0.000000 0.000000 Co\n0.748199 0.748199 0.880542 Co\n0.499183 0.499183 0.737352 Co\n0.695307 0.695307 0.701046 O\n0.439658 0.439658 0.608537 O\n0.197705 0.197705 0.462738 O\n0.940446 0.940446 0.336155 O\n0.695495 0.695495 0.225655 O\n0.444367 0.444367 0.095809 O\n0.189837 0.189837 0.966292 O\n0.943568 0.943568 0.850784 O\n0.560342 0.560342 0.391463 O\n0.304693 0.304693 0.298954 O\n0.056432 0.056432 0.149216 O\n0.810163 0.810163 0.033708 O\n0.555633 0.555633 0.904191 O\n0.304505 0.304505 0.774345 O\n0.059554 0.059554 0.663845 O\n0.802295 0.802295 0.537262 O\n",
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{
"id": "mp-611601",
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"structure_string": "Cs2 Ni2 F6\n1.0\n3.714873 -6.434349 0.000000\n3.714873 6.434349 0.000000\n0.000000 0.000000 5.420970\nCs Ni F\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.881402 0.762805 0.250000 F\n0.118598 0.237195 0.750000 F\n0.881402 0.118598 0.250000 F\n0.118598 0.881402 0.750000 F\n0.237195 0.118598 0.250000 F\n0.762805 0.881402 0.750000 F\n",
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