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{
"id": "mp-1199835",
"created_at": "2022-09-04T14:41:56.908478Z",
"structure_string": "Cs4 Fe4 P8 H12 C4 O40\n1.0\n8.011244 0.000000 -1.469170\n0.000000 10.415407 0.000000\n0.022212 0.000000 11.677513\nCs Fe P H C O\n4 4 8 12 4 40\ndirect\n0.053104 0.826757 0.662912 Cs\n0.553104 0.673243 0.162912 Cs\n0.946896 0.173243 0.337088 Cs\n0.446896 0.326757 0.837088 Cs\n0.043870 0.235012 0.999489 Fe\n0.543870 0.264988 0.499489 Fe\n0.956130 0.764988 0.000511 Fe\n0.456130 0.735012 0.500511 Fe\n0.852862 0.199717 0.720122 P\n0.352862 0.300283 0.220122 P\n0.147138 0.800283 0.279878 P\n0.647138 0.699717 0.779878 P\n0.250328 0.977086 0.956615 P\n0.750328 0.522914 0.456615 P\n0.749672 0.022914 0.043385 P\n0.249672 0.477086 0.543385 P\n0.774133 0.025546 0.791423 H\n0.274133 0.474454 0.291423 H\n0.225867 0.974454 0.208577 H\n0.725867 0.525546 0.708577 H\n0.047657 0.296803 0.638839 H\n0.547657 0.203197 0.138839 H\n0.952343 0.703197 0.361161 H\n0.452343 0.796803 0.861161 H\n0.456724 0.997146 0.106583 H\n0.956724 0.502854 0.606583 H\n0.543276 0.002854 0.893417 H\n0.043276 0.497146 0.393417 H\n0.923181 0.491254 0.029181 C\n0.423181 0.008746 0.529181 C\n0.076819 0.508746 0.970819 C\n0.576819 0.991254 0.470819 C\n0.900795 0.255336 0.841933 O\n0.400795 0.244664 0.341933 O\n0.099205 0.744664 0.158067 O\n0.599205 0.755336 0.658067 O\n0.691420 0.261680 0.657477 O\n0.191420 0.238320 0.157477 O\n0.308580 0.738320 0.342523 O\n0.808580 0.761680 0.842523 O\n0.831306 0.047979 0.725602 O\n0.331306 0.452021 0.225602 O\n0.168694 0.952021 0.274398 O\n0.668694 0.547979 0.774398 O\n0.996930 0.208529 0.646219 O\n0.496930 0.291471 0.146219 O\n0.003070 0.791471 0.353781 O\n0.503070 0.708529 0.853781 O\n0.093616 0.893158 0.938647 O\n0.593616 0.606842 0.438647 O\n0.906384 0.106842 0.061353 O\n0.406384 0.393158 0.561353 O\n0.207063 0.120820 0.939767 O\n0.707063 0.379180 0.439767 O\n0.792937 0.879180 0.060233 O\n0.292937 0.620820 0.560233 O\n0.372008 0.936786 0.876014 O\n0.872008 0.563214 0.376014 O\n0.627992 0.063214 0.123986 O\n0.127992 0.436786 0.623986 O\n0.340417 0.954181 0.089758 O\n0.840417 0.545819 0.589758 O\n0.659583 0.045819 0.910242 O\n0.159583 0.454181 0.410242 O\n0.889007 0.378374 0.056344 O\n0.389007 0.121626 0.556344 O\n0.110993 0.621626 0.943656 O\n0.610993 0.878374 0.443656 O\n0.156922 0.407404 0.955022 O\n0.656922 0.092596 0.455022 O\n0.843078 0.592596 0.044978 O\n0.343078 0.907404 0.544978 O\n",
"nsites": 72,
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"H",
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],
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"density": 2.9010935786984935,
"density_atomic": 0.07386768104325919,
"volume": 974.7158565575461,
"volume_molar": 8.152605679435434,
"formula_full": "Cs4 Fe4 P8 H12 C4 O40",
"formula_reduced": "CsFeP2H3CO10",
"formula_anonymous": "ABCD2E3F10",
"energy": -506.37561618,
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"updated_at": "2021-11-28T01:35:35.311000Z",
"spacegroup": 14
},
{
"id": "mp-26649",
"created_at": "2022-09-04T14:41:56.921742Z",
"structure_string": "Li4 Sn2 P4 O14\n1.0\n5.211770 0.000000 0.000000\n-0.031273 7.575823 0.000000\n-0.163194 -3.453204 7.943641\nLi Sn P O\n4 2 4 14\ndirect\n0.691458 0.162446 0.590880 Li\n0.698507 0.135397 0.998226 Li\n0.301493 0.864603 0.001774 Li\n0.308542 0.837554 0.409120 Li\n0.767789 0.728277 0.690743 Sn\n0.232211 0.271723 0.309257 Sn\n0.803873 0.877943 0.196404 P\n0.774699 0.558187 0.291402 P\n0.225301 0.441813 0.708598 P\n0.196127 0.122057 0.803596 P\n0.969335 0.665125 0.437174 O\n0.907281 0.062979 0.781675 O\n0.849155 0.343599 0.202318 O\n0.807663 0.645437 0.150300 O\n0.682588 0.892857 0.039655 O\n0.649515 0.974374 0.354752 O\n0.501825 0.413080 0.650515 O\n0.498175 0.586920 0.349485 O\n0.350485 0.025626 0.645248 O\n0.317412 0.107143 0.960345 O\n0.192337 0.354563 0.849700 O\n0.150845 0.656401 0.797682 O\n0.092719 0.937021 0.218325 O\n0.030665 0.334875 0.562826 O\n",
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"elements": [
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"P",
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"chemical_system": "Li-O-P-Sn",
"density": 3.2458238841753544,
"density_atomic": 0.07652028378730882,
"volume": 313.64232870213806,
"volume_molar": 7.86999271557693,
"formula_full": "Li4 Sn2 P4 O14",
"formula_reduced": "Li2SnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -167.8394573,
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"updated_at": "2021-11-28T01:35:30.086000Z",
"spacegroup": 2
},
{
"id": "mp-1025819",
"created_at": "2022-09-04T14:41:56.922095Z",
"structure_string": "Mo3 Se4 S2\n1.0\n1.639222 -2.839215 0.000000\n1.639222 2.839215 0.000000\n0.000000 0.000000 30.144479\nMo Se S\n3 4 2\ndirect\n0.000000 0.000000 0.768651 Mo\n0.000000 0.000000 0.231349 Mo\n0.333333 0.666667 0.000000 Mo\n0.333333 0.666667 0.712646 Se\n0.333333 0.666667 0.175328 Se\n0.333333 0.666667 0.824672 Se\n0.333333 0.666667 0.287354 Se\n0.000000 0.000000 0.050942 S\n0.000000 0.000000 0.949058 S\n",
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"elements": [
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"chemical_system": "Mo-S-Se",
"density": 3.9519839856109753,
"density_atomic": 0.03207514857328757,
"volume": 280.59106193806593,
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"formula_full": "Mo3 Se4 S2",
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"formula_anonymous": "A2B3C4",
"energy": -64.2159333,
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"updated_at": "2021-11-28T01:35:30.335000Z",
"spacegroup": 187
},
{
"id": "mp-585418",
"created_at": "2022-09-04T14:41:56.923612Z",
"structure_string": "Fe2 P8 O24\n1.0\n13.604631 0.000000 0.000000\n0.000000 5.265527 0.000000\n0.000000 1.126212 7.396340\nFe P O\n2 8 24\ndirect\n0.234193 0.492922 0.513325 Fe\n0.734193 0.507078 0.486675 Fe\n0.174794 0.138349 0.898101 P\n0.597148 0.019696 0.437955 P\n0.872643 0.987052 0.552479 P\n0.097148 0.980304 0.562045 P\n0.674794 0.861651 0.101899 P\n0.372643 0.012948 0.447521 P\n0.818995 0.208216 0.874265 P\n0.318995 0.791784 0.125735 P\n0.612307 0.285368 0.484304 O\n0.352239 0.021459 0.233028 O\n0.852239 0.978541 0.766972 O\n0.266941 0.942460 0.952908 O\n0.110415 0.969399 0.776601 O\n0.485340 0.936368 0.468632 O\n0.618431 0.827366 0.936842 O\n0.656161 0.803725 0.539519 O\n0.316879 0.793693 0.554029 O\n0.857616 0.721304 0.508080 O\n0.112307 0.714632 0.515696 O\n0.718682 0.633224 0.222219 O\n0.247052 0.614962 0.238672 O\n0.406584 0.646837 0.068862 O\n0.906584 0.353163 0.931138 O\n0.610415 0.030601 0.223399 O\n0.218682 0.366776 0.777781 O\n0.747052 0.385038 0.761328 O\n0.357616 0.278696 0.491920 O\n0.816879 0.206307 0.445971 O\n0.156161 0.196275 0.460481 O\n0.118431 0.172634 0.063158 O\n0.985340 0.063632 0.531368 O\n0.766941 0.057540 0.047092 O\n",
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"elements": [
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"volume": 529.8408976111825,
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"formula_full": "Fe2 P8 O24",
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"energy": -258.67832634,
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{
"id": "mp-1193252",
"created_at": "2022-09-04T14:41:56.928934Z",
"structure_string": "Rb4 P4 Pb4 S16\n1.0\n6.513198 0.000000 0.000000\n0.000000 6.801388 0.000000\n0.000000 0.000000 17.659039\nRb P Pb S\n4 4 4 16\ndirect\n0.530090 0.750000 0.294068 Rb\n0.969910 0.750000 0.794068 Rb\n0.469910 0.250000 0.705932 Rb\n0.030090 0.250000 0.205932 Rb\n0.781589 0.750000 0.097332 P\n0.718411 0.750000 0.597332 P\n0.218411 0.250000 0.902668 P\n0.281589 0.250000 0.402668 P\n0.288326 0.750000 0.018385 Pb\n0.211674 0.750000 0.518385 Pb\n0.711674 0.250000 0.981615 Pb\n0.788326 0.250000 0.481615 Pb\n0.044859 0.750000 0.160061 S\n0.455141 0.750000 0.660061 S\n0.955141 0.250000 0.839939 S\n0.544859 0.250000 0.339939 S\n0.846125 0.750000 0.982686 S\n0.653875 0.750000 0.482686 S\n0.153875 0.250000 0.017314 S\n0.346125 0.250000 0.517314 S\n0.606772 0.507031 0.120829 S\n0.893228 0.992969 0.620829 S\n0.393228 0.007031 0.879171 S\n0.106772 0.492969 0.379171 S\n0.393228 0.492969 0.879171 S\n0.106772 0.007031 0.379171 S\n0.606772 0.992969 0.120829 S\n0.893228 0.507031 0.620829 S\n",
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],
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"volume": 782.2740023203951,
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"formula_full": "Rb4 P4 Pb4 S16",
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{
"id": "mp-1095800",
"created_at": "2022-09-04T14:41:57.121247Z",
"structure_string": "Li1 Ca2 Sn1\n1.0\n-6.329167 6.475028 8.927843\n6.329167 -6.475028 8.927843\n6.329167 6.475028 -8.927843\nLi Ca Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.738050 0.000000 0.738050 Ca\n0.261950 0.000000 0.261950 Ca\n0.500000 0.000000 0.500000 Sn\n",
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"formula_full": "Li1 Ca2 Sn1",
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{
"id": "mp-1179774",
"created_at": "2022-09-04T14:41:56.906315Z",
"structure_string": "Rb12 Pd4\n1.0\n-5.990459 5.990459 5.990459\n5.990459 -5.990459 5.990459\n5.990459 5.990459 -5.990459\nRb Pd\n12 4\ndirect\n0.300917 0.116257 0.815340 Rb\n0.699083 0.883743 0.184660 Rb\n0.300917 0.485576 0.184660 Rb\n0.699083 0.514424 0.815340 Rb\n0.815340 0.300917 0.116257 Rb\n0.184660 0.699083 0.883743 Rb\n0.184660 0.300917 0.485576 Rb\n0.815340 0.699083 0.514424 Rb\n0.116257 0.815340 0.300917 Rb\n0.883743 0.184660 0.699083 Rb\n0.485576 0.184660 0.300917 Rb\n0.514424 0.815340 0.699083 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Cu10 N3\n1.0\n2.711704 -4.696809 0.000000\n2.711704 4.696809 0.000000\n0.000000 0.000000 6.613181\nCu N\n10 3\ndirect\n0.836566 0.673133 0.170872 Cu\n0.500000 0.000000 0.500000 Cu\n0.163434 0.326867 0.829128 Cu\n0.836566 0.163434 0.170872 Cu\n0.500000 0.500000 0.500000 Cu\n0.163434 0.836566 0.829128 Cu\n0.000000 0.500000 0.500000 Cu\n0.673133 0.836566 0.829128 Cu\n0.326867 0.163434 0.170872 Cu\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.326353 N\n0.333333 0.666667 0.673647 N\n0.000000 0.000000 0.000000 N\n",
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"density": 6.6782097320479,
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"formula_full": "Cu10 N3",
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{
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"structure_string": "Mn1 Co1 Ni1 Sn1\n1.0\n0.000000 3.012599 3.012599\n3.012599 0.000000 3.012599\n3.012600 3.012599 0.000000\nMn Co Ni Sn\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Sn\n",
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{
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"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 62
},
{
"id": "mp-1224107",
"created_at": "2022-09-04T14:41:56.929308Z",
"structure_string": "In1 Ni4\n1.0\n-2.108546 -1.490542 1.490542\n-2.108546 1.490542 -1.490542\n-2.108546 -5.023658 -5.023658\nIn Ni\n1 4\ndirect\n0.000000 0.000000 0.000000 In\n0.383257 0.383257 0.233487 Ni\n0.792755 0.792755 0.414489 Ni\n0.207245 0.207245 0.585511 Ni\n0.616743 0.616743 0.766513 Ni\n",
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{
"id": "mp-1201659",
"created_at": "2022-09-04T14:41:57.026152Z",
"structure_string": "Mg2 H40 C8 N20 O24\n1.0\n6.708930 0.000000 0.000000\n0.000000 17.762777 0.000000\n-5.982918 0.000000 8.005023\nMg H C N O\n2 40 8 20 24\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.133868 0.925620 0.709192 H\n0.133868 0.574380 0.209192 H\n0.866132 0.074380 0.290808 H\n0.866132 0.425620 0.790808 H\n0.051586 0.009910 0.697249 H\n0.051586 0.490090 0.197249 H\n0.948414 0.990090 0.302751 H\n0.948414 0.509910 0.802751 H\n0.850212 0.769403 0.059423 H\n0.850212 0.730597 0.559423 H\n0.149788 0.230597 0.940577 H\n0.149788 0.269403 0.440577 H\n0.674992 0.834519 0.087234 H\n0.674992 0.665481 0.587234 H\n0.325008 0.165481 0.912766 H\n0.325008 0.334519 0.412766 H\n0.917463 0.899407 0.821263 H\n0.917463 0.600593 0.321263 H\n0.082537 0.100593 0.178737 H\n0.082537 0.399407 0.678737 H\n0.972256 0.807823 0.893808 H\n0.972256 0.692177 0.393808 H\n0.027744 0.192177 0.106192 H\n0.027744 0.307823 0.606192 H\n0.381613 0.934582 0.385913 H\n0.381613 0.565418 0.885913 H\n0.618387 0.065418 0.614087 H\n0.618387 0.434582 0.114087 H\n0.440444 0.000108 0.280203 H\n0.440444 0.499892 0.780203 H\n0.559556 0.999892 0.719797 H\n0.559556 0.500108 0.219797 H\n0.398449 0.781074 0.175143 H\n0.398449 0.718926 0.675143 H\n0.601551 0.218926 0.824857 H\n0.601551 0.281074 0.324857 H\n0.378547 0.808339 0.333689 H\n0.378547 0.691661 0.833689 H\n0.621453 0.191661 0.666311 H\n0.621453 0.308339 0.166311 H\n0.764487 0.872532 0.939618 C\n0.764487 0.627468 0.439618 C\n0.235513 0.127468 0.060382 C\n0.235513 0.372532 0.560382 C\n0.462377 0.892026 0.232431 C\n0.462377 0.607974 0.732431 C\n0.537623 0.107974 0.767569 C\n0.537623 0.392026 0.267569 C\n0.766095 0.820201 0.037514 N\n0.766095 0.679799 0.537514 N\n0.233905 0.179799 0.962486 N\n0.233905 0.320201 0.462486 N\n0.867171 0.855284 0.860499 N\n0.867171 0.644716 0.360499 N\n0.132829 0.144716 0.139501 N\n0.132829 0.355284 0.639501 N\n0.452263 0.946591 0.321655 N\n0.452263 0.553409 0.821655 N\n0.547737 0.053409 0.678345 N\n0.547737 0.446591 0.178345 N\n0.440330 0.819577 0.264236 N\n0.440330 0.680423 0.764236 N\n0.559670 0.180423 0.735764 N\n0.559670 0.319577 0.235764 N\n0.172392 0.846668 0.514980 N\n0.172392 0.653332 0.014980 N\n0.827608 0.153332 0.485020 N\n0.827608 0.346668 0.985020 N\n0.140197 0.968294 0.776368 O\n0.140197 0.531706 0.276368 O\n0.859803 0.031706 0.223632 O\n0.859803 0.468294 0.723632 O\n0.663737 0.936535 0.916696 O\n0.663737 0.563465 0.416696 O\n0.336263 0.063465 0.083304 O\n0.336263 0.436535 0.583304 O\n0.502638 0.906418 0.125471 O\n0.502638 0.593582 0.625471 O\n0.497362 0.093582 0.874529 O\n0.497362 0.406418 0.374529 O\n0.101493 0.839058 0.607220 O\n0.101493 0.660942 0.107220 O\n0.898507 0.160942 0.392780 O\n0.898507 0.339058 0.892780 O\n0.220349 0.788450 0.464660 O\n0.220349 0.711550 0.964660 O\n0.779651 0.211550 0.535340 O\n0.779651 0.288450 0.035340 O\n0.197189 0.911824 0.475339 O\n0.197189 0.588176 0.975339 O\n0.802811 0.088176 0.524661 O\n0.802811 0.411824 0.024661 O\n",
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"formula_full": "Mg2 H40 C8 N20 O24",
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"updated_at": "2021-11-28T01:35:29.375000Z",
"spacegroup": 14
}
]
}