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{
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"results": [
{
"id": "mp-975505",
"created_at": "2022-09-04T14:46:36.472142Z",
"structure_string": "Rb4 Co2 P8 H16 O32\n1.0\n0.338895 7.438602 0.005220\n-4.474453 1.055500 7.376400\n9.733750 0.793384 7.327087\nRb Co P H O\n4 2 8 16 32\ndirect\n0.710371 0.100401 0.691013 Rb\n0.710451 0.600406 0.190986 Rb\n0.289629 0.899603 0.308985 Rb\n0.289551 0.399593 0.809015 Rb\n0.500002 0.999999 0.999999 Co\n0.500002 0.500000 0.499998 Co\n0.255661 0.936888 0.795947 P\n0.255586 0.436907 0.295882 P\n0.744339 0.063112 0.204052 P\n0.744411 0.563095 0.704118 P\n0.207396 0.238040 0.505252 P\n0.207451 0.738064 0.005272 P\n0.792606 0.761962 0.494749 P\n0.792549 0.261936 0.994728 P\n0.025996 0.093463 0.862035 H\n0.025988 0.593476 0.362011 H\n0.974005 0.906537 0.137965 H\n0.974010 0.406525 0.637992 H\n0.701452 0.273000 0.387012 H\n0.701533 0.773069 0.887041 H\n0.298552 0.726996 0.612989 H\n0.298469 0.226929 0.112959 H\n0.261254 0.994355 0.583643 H\n0.261265 0.494342 0.083636 H\n0.738748 0.005645 0.416358 H\n0.738733 0.505659 0.916366 H\n0.831783 0.341755 0.463296 H\n0.831796 0.841927 0.963294 H\n0.168219 0.658242 0.536704 H\n0.168204 0.158072 0.036704 H\n0.717682 0.363952 0.426576 O\n0.717686 0.864016 0.926617 O\n0.282322 0.636041 0.573424 O\n0.282318 0.135979 0.073381 O\n0.061442 0.028567 0.795246 O\n0.061352 0.528569 0.295241 O\n0.938559 0.971434 0.204753 O\n0.938644 0.471431 0.704761 O\n0.314270 0.891446 0.680389 O\n0.314077 0.391350 0.180356 O\n0.685731 0.108551 0.319611 O\n0.685919 0.608653 0.819644 O\n0.383891 0.028326 0.846622 O\n0.383900 0.528370 0.346455 O\n0.616110 0.971674 0.153378 O\n0.616099 0.471633 0.653544 O\n0.230002 0.273565 0.370795 O\n0.230048 0.773535 0.870800 O\n0.770000 0.726435 0.629205 O\n0.769949 0.226465 0.129200 O\n0.016427 0.301285 0.545827 O\n0.016472 0.801349 0.045804 O\n0.983573 0.698716 0.454173 O\n0.983528 0.198652 0.954197 O\n0.224996 0.055886 0.509799 O\n0.225088 0.555936 0.009829 O\n0.775007 0.944114 0.490201 O\n0.774911 0.444064 0.990170 O\n0.360115 0.298916 0.556337 O\n0.360185 0.798938 0.056331 O\n0.639886 0.701087 0.443663 O\n0.639818 0.201062 0.943668 O\n",
"nsites": 62,
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"elements": [
"Rb",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P-Rb",
"density": 2.635507759077934,
"density_atomic": 0.07963729586817553,
"volume": 778.5296992332495,
"volume_molar": 7.5619603784243425,
"formula_full": "Rb4 Co2 P8 H16 O32",
"formula_reduced": "Rb2CoP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -403.55564236,
"energy_per_atom": -6.508961973548387,
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"formation_energy": null,
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"energy_uncorrected": -378.29564236,
"band_gap": 3.483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.462000Z",
"spacegroup": 2
},
{
"id": "mp-25993",
"created_at": "2022-09-04T14:46:29.336023Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n8.736508 0.000000 0.000000\n0.000000 8.677536 0.000000\n0.000000 8.595844 12.190975\nLi Fe P O\n12 8 12 48\ndirect\n0.921252 0.375773 0.699958 Li\n0.078748 0.624227 0.300042 Li\n0.701470 0.672233 0.240452 Li\n0.774698 0.972399 0.819943 Li\n0.274698 0.027601 0.680057 Li\n0.201470 0.327767 0.259548 Li\n0.578748 0.375773 0.199958 Li\n0.421252 0.624227 0.800042 Li\n0.798530 0.672233 0.740452 Li\n0.298530 0.327767 0.759548 Li\n0.225302 0.027601 0.180057 Li\n0.725302 0.972399 0.319943 Li\n0.531140 0.360090 0.394541 Fe\n0.031140 0.639910 0.105459 Fe\n0.459424 0.862040 0.892640 Fe\n0.959424 0.137960 0.607360 Fe\n0.040576 0.862040 0.392640 Fe\n0.540576 0.137960 0.107360 Fe\n0.968860 0.360090 0.894541 Fe\n0.468860 0.639910 0.605459 Fe\n0.115717 0.747446 0.648989 P\n0.397438 0.046293 0.350892 P\n0.252425 0.457283 0.006951 P\n0.747575 0.542717 0.993049 P\n0.602562 0.953707 0.649108 P\n0.884283 0.252554 0.351011 P\n0.102562 0.046293 0.850892 P\n0.384283 0.747446 0.148989 P\n0.752425 0.542717 0.493049 P\n0.615717 0.252554 0.851011 P\n0.897438 0.953707 0.149108 P\n0.247575 0.457283 0.506951 P\n0.832263 0.737787 0.433081 O\n0.408281 0.825962 0.027987 O\n0.217500 0.673544 0.184100 O\n0.372895 0.467661 0.431566 O\n0.591224 0.096472 0.831869 O\n0.688728 0.523691 0.402811 O\n0.889460 0.772670 0.150320 O\n0.866941 0.382204 0.569527 O\n0.133059 0.617796 0.430473 O\n0.110540 0.227330 0.849680 O\n0.311272 0.476309 0.597189 O\n0.408776 0.903528 0.168131 O\n0.627105 0.532339 0.568434 O\n0.782500 0.326456 0.815900 O\n0.591719 0.174038 0.972013 O\n0.020586 0.911622 0.236272 O\n0.735594 0.970108 0.186864 O\n0.979414 0.088378 0.763728 O\n0.943121 0.129572 0.038573 O\n0.496032 0.413529 0.780606 O\n0.996032 0.586471 0.719394 O\n0.443121 0.870428 0.461427 O\n0.332263 0.262213 0.066919 O\n0.235594 0.029892 0.313136 O\n0.091719 0.825962 0.527987 O\n0.520586 0.088378 0.263728 O\n0.282500 0.673544 0.684100 O\n0.127105 0.467661 0.931566 O\n0.811272 0.523691 0.902811 O\n0.610540 0.772670 0.650320 O\n0.908776 0.096472 0.331869 O\n0.633059 0.382204 0.069527 O\n0.366941 0.617796 0.930473 O\n0.091224 0.903528 0.668131 O\n0.389460 0.227330 0.349680 O\n0.188728 0.476309 0.097189 O\n0.872895 0.532339 0.068434 O\n0.717500 0.326456 0.315900 O\n0.479414 0.911622 0.736272 O\n0.908281 0.174038 0.472013 O\n0.264406 0.029892 0.813136 O\n0.667737 0.737787 0.933081 O\n0.556879 0.129572 0.538573 O\n0.003968 0.413529 0.280606 O\n0.503968 0.586471 0.219394 O\n0.056879 0.870428 0.961427 O\n0.167737 0.262213 0.566919 O\n0.764406 0.970108 0.686864 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.999970411022088,
"density_atomic": 0.08655999911444835,
"volume": 924.2144272000879,
"volume_molar": 6.9571867162771275,
"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -593.70275576,
"energy_per_atom": -7.421284447,
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"energy_uncorrected": -542.67875576,
"band_gap": 2.6074,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.359000Z",
"spacegroup": 14
},
{
"id": "mp-1211249",
"created_at": "2022-09-04T14:46:52.718436Z",
"structure_string": "K2 Tb2 C4 O12\n1.0\n4.804755 4.296492 0.000000\n-4.804755 4.296492 0.000000\n0.000000 2.498184 6.521692\nK Tb C O\n2 2 4 12\ndirect\n0.620153 0.379847 0.750000 K\n0.379847 0.620153 0.250000 K\n0.096175 0.903825 0.750000 Tb\n0.903825 0.096175 0.250000 Tb\n0.645479 0.889597 0.758040 C\n0.354521 0.110403 0.241960 C\n0.110403 0.354521 0.741960 C\n0.889597 0.645479 0.258040 C\n0.443955 0.895604 0.779678 O\n0.556045 0.104396 0.220322 O\n0.104396 0.556045 0.720322 O\n0.895604 0.443955 0.279678 O\n0.714346 0.749209 0.883106 O\n0.285654 0.250791 0.116894 O\n0.250791 0.285654 0.616894 O\n0.749209 0.714346 0.383106 O\n0.796472 0.033232 0.608642 O\n0.203528 0.966768 0.391358 O\n0.966768 0.203528 0.891358 O\n0.033232 0.796472 0.108642 O\n",
"nsites": 20,
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"elements": [
"K",
"Tb",
"C",
"O"
],
"chemical_system": "C-K-O-Tb",
"density": 3.922719757584772,
"density_atomic": 0.07427701813827173,
"volume": 269.2622900231218,
"volume_molar": 8.107677059395916,
"formula_full": "K2 Tb2 C4 O12",
"formula_reduced": "KTb(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.28743498,
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"band_gap": 4.4195,
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"total_magnetization": 8.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.834000Z",
"spacegroup": 15
},
{
"id": "mp-1041904",
"created_at": "2022-09-04T14:46:37.001661Z",
"structure_string": "Ca8 Mn8 Si16 O48\n1.0\n5.485102 0.000000 0.000000\n0.000000 9.831449 0.000000\n0.000000 0.000000 19.229276\nCa Mn Si O\n8 8 16 48\ndirect\n0.611862 0.145085 0.377443 Ca\n0.388138 0.854915 0.622557 Ca\n0.611862 0.645085 0.122557 Ca\n0.111862 0.854915 0.122557 Ca\n0.888138 0.145085 0.877443 Ca\n0.388138 0.354915 0.877443 Ca\n0.111862 0.354915 0.377443 Ca\n0.888138 0.645085 0.622557 Ca\n0.385680 0.989473 0.873062 Mn\n0.614320 0.010527 0.126938 Mn\n0.885680 0.010527 0.626938 Mn\n0.114320 0.989473 0.373062 Mn\n0.385680 0.489473 0.626938 Mn\n0.614320 0.510527 0.373062 Mn\n0.885680 0.510527 0.873062 Mn\n0.114320 0.489473 0.126938 Mn\n0.557381 0.666022 0.773292 Si\n0.741216 0.831878 0.475377 Si\n0.758784 0.831878 0.975377 Si\n0.942619 0.166022 0.226708 Si\n0.057381 0.333978 0.726708 Si\n0.442619 0.833978 0.273292 Si\n0.241216 0.668122 0.475377 Si\n0.741216 0.331878 0.024623 Si\n0.758784 0.331878 0.524623 Si\n0.942619 0.666022 0.273292 Si\n0.442619 0.333978 0.226708 Si\n0.557381 0.166022 0.726708 Si\n0.258784 0.168122 0.524623 Si\n0.057381 0.833978 0.773292 Si\n0.258784 0.668122 0.975377 Si\n0.241216 0.168122 0.024623 Si\n0.927156 0.521554 0.313407 O\n0.306852 0.032791 0.068289 O\n0.072844 0.478446 0.686593 O\n0.745448 0.346771 0.939600 O\n0.245448 0.153229 0.939600 O\n0.955598 0.216183 0.045616 O\n0.957596 0.657034 0.188445 O\n0.042404 0.842966 0.688445 O\n0.745448 0.846771 0.560400 O\n0.957596 0.157034 0.311555 O\n0.427156 0.478446 0.186593 O\n0.754552 0.346771 0.439600 O\n0.693148 0.967209 0.931711 O\n0.457596 0.842966 0.188445 O\n0.572844 0.021554 0.686593 O\n0.306852 0.532791 0.431711 O\n0.427156 0.978446 0.313407 O\n0.181228 0.758847 0.298887 O\n0.318772 0.758847 0.798887 O\n0.544402 0.716183 0.954384 O\n0.754552 0.846771 0.060400 O\n0.542404 0.657034 0.688445 O\n0.806852 0.467209 0.068289 O\n0.181228 0.258847 0.201113 O\n0.254552 0.153229 0.439600 O\n0.542404 0.157034 0.811555 O\n0.693148 0.467209 0.568289 O\n0.245448 0.653229 0.560400 O\n0.193148 0.532791 0.931711 O\n0.681228 0.741153 0.298887 O\n0.072844 0.978446 0.813407 O\n0.818772 0.741153 0.798887 O\n0.818772 0.241153 0.701113 O\n0.806852 0.967209 0.431711 O\n0.254552 0.653229 0.060400 O\n0.193148 0.032791 0.568289 O\n0.318772 0.258847 0.701113 O\n0.044402 0.783817 0.954384 O\n0.455598 0.783817 0.454384 O\n0.681228 0.241153 0.201113 O\n0.455598 0.283817 0.045616 O\n0.544402 0.216183 0.545616 O\n0.044402 0.283817 0.545616 O\n0.457596 0.342966 0.311555 O\n0.572844 0.521554 0.813407 O\n0.955598 0.716183 0.454384 O\n0.042404 0.342966 0.811555 O\n0.927156 0.021554 0.186593 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"Si",
"O"
],
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"density": 3.166600627401342,
"density_atomic": 0.0771480254897543,
"volume": 1036.9675632284907,
"volume_molar": 7.805955786645213,
"formula_full": "Ca8 Mn8 Si16 O48",
"formula_reduced": "CaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -659.9962378600001,
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"updated_at": "2021-11-28T01:37:42.596000Z",
"spacegroup": 61
},
{
"id": "mp-779889",
"created_at": "2022-09-04T14:46:36.474754Z",
"structure_string": "Li40 Fe8 O32\n1.0\n5.194717 0.000000 0.000000\n0.000000 9.986702 0.000000\n0.000000 0.000000 15.845715\nLi Fe O\n40 8 32\ndirect\n0.906483 0.929034 0.428790 Li\n0.593517 0.929034 0.928790 Li\n0.417850 0.943042 0.760367 Li\n0.082150 0.943042 0.260367 Li\n0.117244 0.814545 0.992849 Li\n0.382756 0.814545 0.492849 Li\n0.917317 0.805521 0.822958 Li\n0.582683 0.805521 0.322958 Li\n0.427307 0.801411 0.156340 Li\n0.072693 0.801411 0.656340 Li\n0.927307 0.698589 0.156340 Li\n0.572693 0.698589 0.656340 Li\n0.417317 0.694479 0.822958 Li\n0.082683 0.694479 0.322958 Li\n0.617244 0.685455 0.992849 Li\n0.882756 0.685455 0.492849 Li\n0.582150 0.556958 0.260367 Li\n0.917850 0.556958 0.760367 Li\n0.093517 0.570966 0.928790 Li\n0.406483 0.570966 0.428790 Li\n0.906483 0.429034 0.071210 Li\n0.593517 0.429034 0.571210 Li\n0.417850 0.443042 0.739633 Li\n0.082150 0.443042 0.239633 Li\n0.382756 0.314545 0.007151 Li\n0.117244 0.314545 0.507151 Li\n0.582683 0.305521 0.177042 Li\n0.917317 0.305521 0.677042 Li\n0.427307 0.301411 0.343660 Li\n0.072693 0.301411 0.843660 Li\n0.927307 0.198589 0.343660 Li\n0.572693 0.198589 0.843660 Li\n0.417317 0.194479 0.677042 Li\n0.082683 0.194479 0.177042 Li\n0.882756 0.185455 0.007151 Li\n0.617244 0.185455 0.507151 Li\n0.917850 0.056958 0.739633 Li\n0.582150 0.056958 0.239633 Li\n0.093517 0.070966 0.571210 Li\n0.406483 0.070966 0.071210 Li\n0.856830 0.954673 0.116910 Fe\n0.643170 0.954673 0.616910 Fe\n0.356830 0.545327 0.116910 Fe\n0.143170 0.545327 0.616910 Fe\n0.856830 0.454673 0.383090 Fe\n0.643170 0.454673 0.883090 Fe\n0.356830 0.045327 0.383090 Fe\n0.143170 0.045327 0.883090 Fe\n0.213114 0.950090 0.135151 O\n0.286886 0.950090 0.635151 O\n0.741576 0.860762 0.216389 O\n0.758424 0.860762 0.716389 O\n0.752967 0.854312 0.024013 O\n0.747033 0.854312 0.524013 O\n0.232790 0.862752 0.373115 O\n0.267210 0.862752 0.873115 O\n0.732790 0.637248 0.373115 O\n0.767210 0.637248 0.873115 O\n0.252967 0.645688 0.024013 O\n0.247033 0.645688 0.524013 O\n0.241576 0.639238 0.216389 O\n0.258424 0.639238 0.716389 O\n0.713114 0.549910 0.135151 O\n0.786886 0.549910 0.635151 O\n0.286886 0.450090 0.864849 O\n0.213114 0.450090 0.364849 O\n0.741576 0.360762 0.283611 O\n0.758424 0.360762 0.783611 O\n0.747033 0.354312 0.975987 O\n0.752967 0.354312 0.475987 O\n0.267210 0.362752 0.626885 O\n0.232790 0.362752 0.126885 O\n0.767210 0.137248 0.626885 O\n0.732790 0.137248 0.126885 O\n0.252967 0.145688 0.475987 O\n0.247033 0.145688 0.975987 O\n0.258424 0.139238 0.783611 O\n0.241576 0.139238 0.283611 O\n0.713114 0.049910 0.364849 O\n0.786886 0.049910 0.864849 O\n",
"nsites": 80,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
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"density_atomic": 0.09731822133124915,
"volume": 822.0454392368943,
"volume_molar": 6.188091682750755,
"formula_full": "Li40 Fe8 O32",
"formula_reduced": "Li5FeO4",
"formula_anonymous": "AB4C5",
"energy": -460.37436937,
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"spacegroup": 61
},
{
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