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{
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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",
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"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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"volume": 1737.1144344140473,
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"formula_full": "Cs10 Tc12 S16 Br14",
"formula_reduced": "Cs5Tc6S8Br7",
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"energy": -295.58255938,
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"spacegroup": 167
},
{
"id": "mp-1100749",
"created_at": "2022-09-04T14:48:07.651177Z",
"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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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.34594608,
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"spacegroup": 12
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{
"id": "mp-611601",
"created_at": "2022-09-04T14:48:07.655189Z",
"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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"formula_anonymous": "ABC3",
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{
"id": "mp-1042514",
"created_at": "2022-09-04T14:48:07.660366Z",
"structure_string": "Zn4 Sn6 O16\n1.0\n3.167455 -5.486193 0.000000\n3.167455 5.486193 0.000000\n0.000000 0.000000 9.506121\nZn Sn O\n4 6 16\ndirect\n0.666667 0.333333 0.040117 Zn\n0.333333 0.666667 0.540117 Zn\n0.666667 0.333333 0.404554 Zn\n0.333333 0.666667 0.904554 Zn\n0.671847 0.835923 0.244672 Sn\n0.835923 0.164077 0.744672 Sn\n0.164077 0.328153 0.244672 Sn\n0.835923 0.671847 0.744672 Sn\n0.328153 0.164077 0.744672 Sn\n0.164077 0.835923 0.244672 Sn\n0.833521 0.166479 0.139563 O\n0.667043 0.833521 0.639563 O\n0.166479 0.332957 0.639563 O\n0.833521 0.667043 0.139563 O\n0.332957 0.166479 0.139563 O\n0.166479 0.833521 0.639563 O\n0.516384 0.483616 0.870455 O\n0.032767 0.516384 0.370455 O\n0.483616 0.967233 0.370455 O\n0.516384 0.032767 0.870455 O\n0.000000 0.000000 0.358018 O\n0.000000 0.000000 0.858018 O\n0.333333 0.666667 0.126745 O\n0.967233 0.483616 0.870455 O\n0.483616 0.516384 0.370455 O\n0.666667 0.333333 0.626745 O\n",
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{
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"structure_string": "Cr2 Te1 Se1\n1.0\n1.980695 -3.430664 0.000000\n1.980695 3.430664 0.000000\n0.000000 0.000000 6.337775\nCr Te Se\n2 1 1\ndirect\n0.666667 0.333333 0.237746 Cr\n0.666667 0.333333 0.762254 Cr\n0.000000 0.000000 0.500000 Te\n0.333333 0.666667 0.000000 Se\n",
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{
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"structure_string": "Li8 Fe5 O10\n1.0\n5.439789 0.000000 0.000000\n-2.687864 6.215993 0.000000\n-1.779386 -0.836220 7.784582\nLi Fe O\n8 5 10\ndirect\n0.702178 0.141833 0.968822 Li\n0.506808 0.952827 0.343059 Li\n0.297822 0.858167 0.031178 Li\n0.493192 0.047173 0.656941 Li\n0.074152 0.513174 0.165582 Li\n0.113921 0.675679 0.451078 Li\n0.886079 0.324321 0.548922 Li\n0.925848 0.486826 0.834418 Li\n0.703365 0.700018 0.098149 Fe\n0.296635 0.299982 0.901851 Fe\n0.500000 0.500000 0.500000 Fe\n0.091112 0.098876 0.303824 Fe\n0.908888 0.901124 0.696176 Fe\n0.698832 0.973438 0.163698 O\n0.699785 0.432754 0.004003 O\n0.480714 0.215832 0.456992 O\n0.096307 0.811875 0.224923 O\n0.300215 0.567246 0.995997 O\n0.301168 0.026562 0.836302 O\n0.519286 0.784168 0.543008 O\n0.123808 0.393372 0.386289 O\n0.903693 0.188125 0.775077 O\n0.876192 0.606628 0.613711 O\n",
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{
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"structure_string": "Ba8 Sn4 S12 F8\n1.0\n6.307652 0.000000 0.000000\n0.000000 6.434909 0.000000\n0.000000 0.000000 19.595414\nBa Sn S F\n8 4 12 8\ndirect\n0.247259 0.497633 0.423102 Ba\n0.747259 0.002367 0.076898 Ba\n0.252741 0.997633 0.576898 Ba\n0.752741 0.502367 0.923102 Ba\n0.752741 0.502367 0.576898 Ba\n0.252741 0.997633 0.923102 Ba\n0.747259 0.002367 0.423102 Ba\n0.247259 0.497633 0.076898 Ba\n0.157420 0.584822 0.750000 Sn\n0.657420 0.915178 0.750000 Sn\n0.342580 0.084822 0.250000 Sn\n0.842580 0.415178 0.250000 Sn\n0.744725 0.515573 0.137907 S\n0.763456 0.542231 0.750000 S\n0.736544 0.042231 0.250000 S\n0.236544 0.457769 0.250000 S\n0.244725 0.984427 0.362093 S\n0.755275 0.015573 0.862093 S\n0.255275 0.484427 0.637907 S\n0.255275 0.484427 0.862093 S\n0.744725 0.515573 0.362093 S\n0.244725 0.984427 0.137907 S\n0.263456 0.957769 0.750000 S\n0.755275 0.015573 0.637907 S\n0.499121 0.252472 0.999244 F\n0.999121 0.247528 0.500756 F\n0.500879 0.747528 0.499244 F\n0.499121 0.252472 0.500756 F\n0.999121 0.247528 0.999244 F\n0.000879 0.752472 0.499244 F\n0.500879 0.747528 0.000756 F\n0.000879 0.752472 0.000756 F\n",
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{
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"structure_string": "Ho2 Ni4\n1.0\n0.000000 3.565129 3.565129\n3.565129 0.000000 3.565129\n3.565129 3.565129 0.000000\nHo Ni\n2 4\ndirect\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ho\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n",
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{
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}