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{
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{
"id": "mp-1223559",
"created_at": "2022-09-04T14:42:21.535652Z",
"structure_string": "K1 Cr1 Cd1 C6 N6 O1\n1.0\n0.000000 5.591867 5.591867\n5.591867 0.000000 5.591867\n5.591867 5.591867 0.000000\nK Cr Cd C N O\n1 1 1 6 6 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.813497 0.186503 0.186503 C\n0.186503 0.813497 0.186503 C\n0.186503 0.186503 0.813497 C\n0.186503 0.813497 0.813497 C\n0.813497 0.813497 0.186503 C\n0.813497 0.186503 0.813497 C\n0.708806 0.291194 0.291194 N\n0.291194 0.708806 0.291194 N\n0.291194 0.291194 0.708806 N\n0.291194 0.708806 0.708806 N\n0.708806 0.708806 0.291194 N\n0.708806 0.291194 0.708806 N\n0.250000 0.250000 0.250000 O\n",
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"elements": [
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"N",
"O"
],
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"volume_molar": 13.162288795710289,
"formula_full": "K1 Cr1 Cd1 C6 N6 O1",
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"spacegroup": 216
},
{
"id": "mp-768697",
"created_at": "2022-09-04T14:42:14.861836Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n5.116681 0.000000 0.000000\n-0.029547 6.237034 0.000000\n-1.238175 -0.285238 16.623943\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.755988 0.967068 0.130701 Li\n0.242380 0.472427 0.369018 Li\n0.753714 0.528008 0.630820 Li\n0.247795 0.468835 0.871393 Li\n0.206144 0.254075 0.164678 Mn\n0.794385 0.761864 0.335364 Mn\n0.206181 0.247693 0.664685 Mn\n0.794136 0.747112 0.835090 Mn\n0.276561 0.751465 0.212658 P\n0.723546 0.253012 0.287448 P\n0.276300 0.744244 0.713153 P\n0.723849 0.251938 0.786829 P\n0.289598 0.245365 0.024794 C\n0.710635 0.736503 0.474740 C\n0.290036 0.260813 0.524817 C\n0.709112 0.751231 0.974916 C\n0.054408 0.246783 0.052126 O\n0.660452 0.763124 0.046092 O\n0.471160 0.229243 0.085882 O\n0.174850 0.942786 0.161311 O\n0.207947 0.556752 0.156907 O\n0.856645 0.233964 0.207594 O\n0.578215 0.773520 0.232483 O\n0.422103 0.273043 0.267648 O\n0.143127 0.739661 0.292398 O\n0.791744 0.064355 0.343593 O\n0.826893 0.449580 0.338342 O\n0.528485 0.735892 0.413459 O\n0.336950 0.277031 0.453955 O\n0.945190 0.754223 0.447911 O\n0.055790 0.240956 0.552053 O\n0.662404 0.722412 0.545929 O\n0.472366 0.262345 0.586263 O\n0.207257 0.944824 0.665050 O\n0.175747 0.557822 0.655138 O\n0.858079 0.264570 0.707090 O\n0.577613 0.719683 0.732511 O\n0.422862 0.277567 0.767346 O\n0.142440 0.732262 0.792959 O\n0.791313 0.050969 0.834796 O\n0.825546 0.438123 0.844958 O\n0.527853 0.731466 0.913599 O\n0.338133 0.262399 0.953883 O\n0.944068 0.760620 0.947624 O\n",
"nsites": 44,
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"elements": [
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],
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"density_atomic": 0.08293773717692626,
"volume": 530.5184527296344,
"volume_molar": 7.261038177534693,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.40988425,
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"updated_at": "2021-11-28T01:35:41.272000Z",
"spacegroup": 1
},
{
"id": "mp-863078",
"created_at": "2022-09-04T14:42:15.121405Z",
"structure_string": "Na2 Ni2 C2 S2 O14\n1.0\n6.553351 0.000000 0.000000\n0.000000 5.182789 0.000000\n0.000000 0.338484 9.045666\nNa Ni C S O\n2 2 2 2 14\ndirect\n0.524089 0.761234 0.760823 Na\n0.024089 0.238766 0.239177 Na\n0.236702 0.217069 0.648583 Ni\n0.736702 0.782931 0.351417 Ni\n0.255574 0.276487 0.917501 C\n0.755574 0.723513 0.082499 C\n0.745858 0.277014 0.574301 S\n0.245858 0.722986 0.425699 S\n0.756126 0.692459 0.945582 O\n0.253443 0.050928 0.860260 O\n0.255712 0.467127 0.820216 O\n0.925677 0.215695 0.666586 O\n0.562425 0.197082 0.661553 O\n0.254508 0.855594 0.569064 O\n0.732037 0.563067 0.540953 O\n0.232037 0.436933 0.459047 O\n0.754508 0.144406 0.430936 O\n0.062425 0.802918 0.338447 O\n0.425677 0.784305 0.333414 O\n0.755712 0.532873 0.179784 O\n0.753443 0.949072 0.139740 O\n0.256126 0.307541 0.054418 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Na-Ni-O-S",
"density": 2.570044493991755,
"density_atomic": 0.07160694984434962,
"volume": 307.23274832709524,
"volume_molar": 8.409994802306464,
"formula_full": "Na2 Ni2 C2 S2 O14",
"formula_reduced": "NaNiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -148.62081202,
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"updated_at": "2021-11-28T01:35:38.490000Z",
"spacegroup": 4
},
{
"id": "mp-769633",
"created_at": "2022-09-04T14:42:13.381568Z",
"structure_string": "Na2 Fe2 P2 C2 O14\n1.0\n9.212029 0.000000 -0.024986\n0.000000 6.448095 0.000000\n0.213354 0.000000 5.277533\nNa Fe P C O\n2 2 2 2 14\ndirect\n0.240377 0.473238 0.236328 Na\n0.759623 0.973238 0.763672 Na\n0.355884 0.765578 0.789152 Fe\n0.644116 0.265578 0.210848 Fe\n0.429576 0.256623 0.723196 P\n0.570424 0.756623 0.276804 P\n0.082177 0.744032 0.725510 C\n0.917823 0.244032 0.274490 C\n0.051793 0.244278 0.309139 O\n0.136550 0.747987 0.948246 O\n0.179055 0.741597 0.539600 O\n0.335013 0.064865 0.783051 O\n0.338196 0.449577 0.797470 O\n0.427168 0.745595 0.131376 O\n0.470106 0.264482 0.432869 O\n0.529894 0.764482 0.567131 O\n0.572832 0.245595 0.868624 O\n0.661804 0.949577 0.202530 O\n0.664987 0.564865 0.216949 O\n0.820945 0.241597 0.460400 O\n0.863450 0.247987 0.051754 O\n0.948207 0.744278 0.690861 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.476773092616324,
"density_atomic": 0.07017095406398262,
"volume": 313.52003536876765,
"volume_molar": 8.58209901850408,
"formula_full": "Na2 Fe2 P2 C2 O14",
"formula_reduced": "NaFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -163.65978907,
"energy_per_atom": -7.439081321363636,
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"updated_at": "2021-11-28T01:35:36.672000Z",
"spacegroup": 4
},
{
"id": "mp-39684",
"created_at": "2022-09-04T14:42:15.057788Z",
"structure_string": "Gd4 Ti4 Cd4 Sb4 O28\n1.0\n7.323776 0.000000 0.000000\n0.000000 7.323776 0.000000\n0.000000 0.000000 10.392180\nGd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.735613 0.000000 Gd\n0.000000 0.264387 0.500000 Gd\n0.264387 0.000000 0.250000 Gd\n0.735613 0.000000 0.750000 Gd\n0.762437 0.000000 0.250000 Ti\n0.000000 0.762437 0.500000 Ti\n0.237563 0.000000 0.750000 Ti\n0.000000 0.237563 0.000000 Ti\n0.500000 0.742079 0.000000 Cd\n0.257921 0.500000 0.250000 Cd\n0.500000 0.257921 0.500000 Cd\n0.742079 0.500000 0.750000 Cd\n0.244400 0.500000 0.750000 Sb\n0.500000 0.755600 0.500000 Sb\n0.500000 0.244400 0.000000 Sb\n0.755600 0.500000 0.250000 Sb\n0.252869 0.747131 0.125000 O\n0.551416 0.946395 0.368183 O\n0.765131 0.750739 0.176523 O\n0.747131 0.252869 0.625000 O\n0.951872 0.951872 0.375000 O\n0.048128 0.048128 0.875000 O\n0.053605 0.448584 0.881817 O\n0.048128 0.951872 0.625000 O\n0.249261 0.234869 0.073477 O\n0.234869 0.249261 0.676523 O\n0.249261 0.765131 0.426523 O\n0.448584 0.946395 0.631817 O\n0.448584 0.053605 0.868183 O\n0.450484 0.450484 0.875000 O\n0.549516 0.549516 0.375000 O\n0.551416 0.053605 0.131817 O\n0.549516 0.450484 0.125000 O\n0.750739 0.765131 0.573477 O\n0.765131 0.249261 0.323477 O\n0.747131 0.747131 0.875000 O\n0.750739 0.234869 0.926523 O\n0.946395 0.551416 0.381817 O\n0.951872 0.048128 0.125000 O\n0.946395 0.448584 0.118183 O\n0.053605 0.551416 0.618183 O\n0.234869 0.750739 0.823477 O\n0.252869 0.252869 0.375000 O\n0.450484 0.549516 0.625000 O\n",
"nsites": 44,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Cd-Gd-O-Sb-Ti",
"density": 6.569125414496821,
"density_atomic": 0.0789361445463313,
"volume": 557.4125801669265,
"volume_molar": 7.629129589000036,
"formula_full": "Gd4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "GdTiCdSbO7",
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"energy": -369.26095584,
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"updated_at": "2021-11-28T01:35:42.305000Z",
"spacegroup": 91
},
{
"id": "mp-768072",
"created_at": "2022-09-04T14:41:17.747286Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.231935 0.000000 0.000000\n0.000000 9.204082 0.000000\n0.000000 0.481639 10.489264\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.461557 0.237682 0.621457 Na\n0.038443 0.237682 0.121457 Na\n0.961557 0.762318 0.878543 Na\n0.538443 0.762318 0.378543 Na\n0.746049 0.344522 0.891640 Mn\n0.753951 0.344522 0.391640 Mn\n0.246049 0.655478 0.608360 Mn\n0.253951 0.655478 0.108360 Mn\n0.248498 0.435076 0.861675 P\n0.251502 0.435076 0.361675 P\n0.748498 0.564924 0.638325 P\n0.751502 0.564924 0.138325 P\n0.746256 0.084547 0.863897 C\n0.753744 0.084547 0.363897 C\n0.246256 0.915453 0.636103 C\n0.253744 0.915453 0.136103 C\n0.242573 0.047153 0.652306 O\n0.257427 0.047153 0.152306 O\n0.755467 0.145608 0.974899 O\n0.744533 0.145608 0.474899 O\n0.740395 0.186685 0.770134 O\n0.759605 0.186685 0.270134 O\n0.055322 0.334837 0.898104 O\n0.440958 0.332914 0.891323 O\n0.059042 0.332914 0.391323 O\n0.444678 0.334837 0.398104 O\n0.248766 0.477451 0.716613 O\n0.747008 0.426113 0.562732 O\n0.251234 0.477451 0.216613 O\n0.752992 0.426113 0.062732 O\n0.247008 0.573887 0.937268 O\n0.748766 0.522549 0.783387 O\n0.252992 0.573887 0.437268 O\n0.751234 0.522549 0.283387 O\n0.555322 0.665163 0.601896 O\n0.940958 0.667086 0.608677 O\n0.559042 0.667086 0.108677 O\n0.944678 0.665163 0.101896 O\n0.240395 0.813315 0.729866 O\n0.259605 0.813315 0.229866 O\n0.255467 0.854392 0.525101 O\n0.244533 0.854392 0.025101 O\n0.742573 0.952847 0.847694 O\n0.757427 0.952847 0.347694 O\n",
"nsites": 44,
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"volume": 601.6562191572499,
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"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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"energy": -334.77349461,
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"spacegroup": 14
},
{
"id": "mp-774684",
"created_at": "2022-09-04T14:41:19.931419Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.248153 0.000000 0.000000\n0.000000 5.246204 0.000000\n0.000000 0.793345 18.346003\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.972047 0.758662 0.880657 Na\n0.472047 0.241338 0.619343 Na\n0.527953 0.758662 0.380657 Na\n0.027953 0.241338 0.119343 Na\n0.266693 0.216982 0.827672 Mn\n0.766693 0.783018 0.672328 Mn\n0.233307 0.216982 0.327672 Mn\n0.733307 0.783018 0.172328 Mn\n0.760196 0.277539 0.782576 P\n0.260196 0.722461 0.717424 P\n0.739804 0.277539 0.282576 P\n0.239804 0.722461 0.217424 P\n0.254577 0.274009 0.957869 C\n0.754577 0.725991 0.542131 C\n0.245423 0.274009 0.457869 C\n0.745423 0.725991 0.042131 C\n0.751966 0.693799 0.976409 O\n0.257906 0.050886 0.927157 O\n0.257611 0.461456 0.906603 O\n0.954064 0.208155 0.832699 O\n0.569660 0.214313 0.833812 O\n0.767642 0.567767 0.761652 O\n0.252905 0.874289 0.786959 O\n0.752905 0.125711 0.713041 O\n0.267642 0.432233 0.738348 O\n0.454064 0.791845 0.667301 O\n0.069660 0.785687 0.666188 O\n0.757611 0.538544 0.593397 O\n0.757906 0.949114 0.572843 O\n0.251966 0.306201 0.523591 O\n0.748034 0.693799 0.476409 O\n0.242094 0.050886 0.427157 O\n0.242389 0.461456 0.406603 O\n0.930340 0.214313 0.333812 O\n0.545936 0.208155 0.332699 O\n0.732358 0.567767 0.261652 O\n0.247095 0.874289 0.286959 O\n0.747095 0.125711 0.213041 O\n0.232358 0.432233 0.238348 O\n0.430340 0.785687 0.166188 O\n0.045936 0.791845 0.167301 O\n0.742389 0.538544 0.093397 O\n0.742094 0.949114 0.072843 O\n0.248034 0.306201 0.023591 O\n",
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"formula_full": "Na4 Mn4 P4 C4 O28",
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},
{
"id": "mp-773196",
"created_at": "2022-09-04T14:41:45.333323Z",
"structure_string": "Li2 Co2 C2 S2 O14\n1.0\n6.465343 0.000000 0.000000\n0.000000 5.132565 0.000000\n0.000000 0.544927 8.805147\nLi Co C S O\n2 2 2 2 14\ndirect\n0.488072 0.779231 0.799870 Li\n0.988072 0.220769 0.200130 Li\n0.233641 0.216290 0.655030 Co\n0.733641 0.783710 0.344970 Co\n0.259103 0.272169 0.929722 C\n0.759103 0.727831 0.070278 C\n0.748018 0.270570 0.574707 S\n0.248018 0.729430 0.425293 S\n0.721825 0.696059 0.933950 O\n0.267032 0.044517 0.870760 O\n0.284746 0.464745 0.825404 O\n0.933191 0.210880 0.671055 O\n0.567737 0.169510 0.663360 O\n0.265157 0.850746 0.573488 O\n0.733627 0.560150 0.544561 O\n0.233627 0.439850 0.455439 O\n0.765157 0.149254 0.426512 O\n0.067737 0.830490 0.336640 O\n0.433191 0.789120 0.328945 O\n0.784746 0.535255 0.174596 O\n0.767032 0.955483 0.129240 O\n0.221825 0.303941 0.066050 O\n",
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