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{
"id": "mp-1238434",
"created_at": "2022-09-04T14:42:56.890635Z",
"structure_string": "K6 Ti2 Fe2 H8 S8 O38\n1.0\n8.888005 3.947108 0.000000\n-8.888005 3.947108 0.000000\n0.000000 0.840456 12.819706\nK Ti Fe H S O\n6 2 2 8 8 38\ndirect\n0.868836 0.129055 0.751149 K\n0.129055 0.868836 0.251149 K\n0.000639 0.499892 0.000040 K\n0.499892 0.000639 0.500040 K\n0.483039 0.514740 0.751138 K\n0.514740 0.483039 0.251138 K\n0.989192 0.760266 0.642646 Ti\n0.760266 0.989192 0.142646 Ti\n0.249332 0.010943 0.858730 Fe\n0.010943 0.249332 0.358730 Fe\n0.528305 0.144607 0.945577 H\n0.867980 0.474092 0.550236 H\n0.474092 0.867980 0.050236 H\n0.144607 0.528305 0.445577 H\n0.390824 0.159393 0.074156 H\n0.841196 0.611443 0.429014 H\n0.611443 0.841196 0.929014 H\n0.159393 0.390824 0.574156 H\n0.681717 0.320811 0.747858 S\n0.320811 0.681717 0.247858 S\n0.272638 0.726160 0.750499 S\n0.726160 0.272638 0.250499 S\n0.837139 0.703440 0.040123 S\n0.292771 0.157602 0.460449 S\n0.157602 0.292771 0.960449 S\n0.703440 0.837139 0.540123 S\n0.688006 0.536575 0.988170 O\n0.460948 0.302074 0.513463 O\n0.302074 0.460948 0.013463 O\n0.536575 0.688006 0.488170 O\n0.013042 0.841795 0.975114 O\n0.150762 0.980378 0.526428 O\n0.980378 0.150762 0.026428 O\n0.841795 0.013042 0.475114 O\n0.478949 0.223506 0.759573 O\n0.787713 0.528995 0.734572 O\n0.528995 0.787713 0.234572 O\n0.223506 0.478949 0.259573 O\n0.251353 0.800943 0.844751 O\n0.188038 0.745021 0.659049 O\n0.745021 0.188038 0.159049 O\n0.800943 0.251353 0.344751 O\n0.469595 0.834959 0.719589 O\n0.169814 0.528741 0.776195 O\n0.528741 0.169814 0.276195 O\n0.834959 0.469595 0.219589 O\n0.739238 0.287946 0.842789 O\n0.718067 0.263081 0.654172 O\n0.263081 0.718067 0.154172 O\n0.287946 0.739238 0.342789 O\n0.079207 0.910333 0.748347 O\n0.910333 0.079207 0.248347 O\n0.645915 0.807722 0.863916 O\n0.190305 0.353915 0.639358 O\n0.353915 0.190305 0.139358 O\n0.807722 0.645915 0.363916 O\n0.221122 0.211413 0.902938 O\n0.790087 0.777310 0.598467 O\n0.777310 0.790087 0.098467 O\n0.211413 0.221122 0.402938 O\n0.402055 0.084468 0.971688 O\n0.920442 0.600114 0.529808 O\n0.600114 0.920442 0.029808 O\n0.084468 0.402055 0.471688 O\n",
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"density": 2.4268500706813474,
"density_atomic": 0.07115224589801225,
"volume": 899.4796888314096,
"volume_molar": 8.463739526412105,
"formula_full": "K6 Ti2 Fe2 H8 S8 O38",
"formula_reduced": "K3TiFeH4S4O19",
"formula_anonymous": "ABC3D4E4F19",
"energy": -398.69813823,
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"band_gap": 0.5523,
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"total_magnetization": 9.9978331,
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"updated_at": "2021-11-28T01:35:57.779000Z",
"spacegroup": 9
},
{
"id": "mp-1228289",
"created_at": "2022-09-04T14:42:50.571536Z",
"structure_string": "Ba4 Nd4 Ti3 Mn1 Cu4 O22\n1.0\n3.929529 3.929529 0.000000\n-3.929529 3.929529 0.000000\n0.000000 0.000000 15.978147\nBa Nd Ti Mn Cu O\n4 4 3 1 4 22\ndirect\n0.500000 0.000000 0.764084 Ba\n0.000000 0.500000 0.764084 Ba\n0.500000 0.000000 0.233604 Ba\n0.000000 0.500000 0.233604 Ba\n0.500000 0.000000 0.999538 Nd\n0.000000 0.500000 0.999538 Nd\n0.500000 0.000000 0.501577 Nd\n0.000000 0.500000 0.501577 Nd\n0.500000 0.500000 0.626058 Ti\n0.000000 0.000000 0.374804 Ti\n0.500000 0.500000 0.374537 Ti\n0.000000 0.000000 0.623143 Mn\n0.000000 0.000000 0.890708 Cu\n0.500000 0.500000 0.892071 Cu\n0.000000 0.000000 0.107428 Cu\n0.500000 0.500000 0.107649 Cu\n0.249966 0.249966 0.903898 O\n0.750034 0.750034 0.903898 O\n0.249966 0.750034 0.903898 O\n0.750034 0.249966 0.903898 O\n0.249886 0.249886 0.096353 O\n0.750114 0.750114 0.096353 O\n0.249886 0.750114 0.096353 O\n0.750114 0.249886 0.096353 O\n0.000000 0.000000 0.740352 O\n0.500000 0.500000 0.741654 O\n0.000000 0.000000 0.259100 O\n0.500000 0.500000 0.258295 O\n0.247358 0.247358 0.612288 O\n0.752642 0.752642 0.612288 O\n0.247358 0.752642 0.612288 O\n0.752642 0.247358 0.612288 O\n0.250044 0.250044 0.388230 O\n0.749956 0.749956 0.388230 O\n0.250044 0.749956 0.388230 O\n0.749956 0.250044 0.388230 O\n0.000000 0.000000 0.502138 O\n0.500000 0.500000 0.501377 O\n",
"nsites": 38,
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"elements": [
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"Ti",
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],
"chemical_system": "Ba-Cu-Mn-Nd-O-Ti",
"density": 6.498165726161966,
"density_atomic": 0.07700983486673779,
"volume": 493.4434681720506,
"volume_molar": 7.819963216933338,
"formula_full": "Ba4 Nd4 Ti3 Mn1 Cu4 O22",
"formula_reduced": "Ba4Nd4Ti3Mn(Cu2O11)2",
"formula_anonymous": "AB3C4D4E4F22",
"energy": -294.59505456,
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"updated_at": "2021-11-28T01:36:08.970000Z",
"spacegroup": 99
},
{
"id": "mp-1233022",
"created_at": "2022-09-04T14:42:56.071561Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.252172 -0.124699 -1.707425\n-2.763753 8.945962 -0.155210\n0.158098 0.037714 8.349232\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.495273 0.996860 0.999913 Mg\n0.244156 0.690183 0.311599 Co\n0.620565 0.548766 0.871286 Co\n0.142198 0.901204 0.570520 Co\n0.379764 0.451262 0.128657 Co\n0.857447 0.099121 0.429134 Co\n0.756075 0.309394 0.689442 Co\n0.209589 0.468516 0.522620 Ag\n0.790451 0.531075 0.477337 Ag\n0.245752 0.215155 0.791928 P\n0.754495 0.784712 0.208091 P\n0.379865 0.169287 0.363747 P\n0.134520 0.634711 0.850234 P\n0.620066 0.830639 0.636368 P\n0.865825 0.365677 0.149300 P\n0.286227 0.152515 0.092357 H\n0.038746 0.777251 0.016566 H\n0.714418 0.847702 0.907772 H\n0.962386 0.223519 0.983677 H\n0.324492 0.565897 0.905476 O\n0.184728 0.769686 0.996054 O\n0.638723 0.908380 0.819376 O\n0.816604 0.232121 0.002921 O\n0.388419 0.332666 0.337122 O\n0.132897 0.710910 0.691459 O\n0.612019 0.667268 0.662712 O\n0.866478 0.289174 0.307914 O\n0.173534 0.084664 0.423110 O\n0.360438 0.091045 0.180818 O\n0.787274 0.751565 0.030044 O\n0.711658 0.941319 0.201703 O\n0.214068 0.248422 0.970225 O\n0.287043 0.058065 0.797808 O\n0.549583 0.667240 0.245364 O\n0.970573 0.779054 0.333946 O\n0.450867 0.332385 0.754631 O\n0.826187 0.915713 0.577003 O\n0.906722 0.514216 0.837959 O\n0.591716 0.154868 0.485852 O\n0.094162 0.486496 0.162887 O\n0.408073 0.844990 0.514331 O\n0.676146 0.434889 0.094419 O\n0.029775 0.221421 0.666313 O\n",
"nsites": 43,
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"elements": [
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],
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"density": 4.153646593210756,
"density_atomic": 0.09212803848463932,
"volume": 466.74172930719095,
"volume_molar": 6.536707889427259,
"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -298.21953104,
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},
{
"id": "mp-1235408",
"created_at": "2022-09-04T14:42:55.914804Z",
"structure_string": "K2 Li1 Nb2 P2 C2 O14\n1.0\n10.206470 -0.290338 0.025998\n-0.190735 6.598160 -0.012933\n0.256356 -0.017423 5.310011\nK Li Nb P C O\n2 1 2 2 2 14\ndirect\n0.224879 0.359852 0.259513 K\n0.768304 0.927412 0.753313 K\n0.052928 0.842030 0.262648 Li\n0.339741 0.764139 0.790393 Nb\n0.653731 0.298984 0.222584 Nb\n0.427735 0.269830 0.729052 P\n0.559965 0.781187 0.287088 P\n0.087785 0.735409 0.693279 C\n0.892269 0.210544 0.267827 C\n0.998313 0.123426 0.289593 O\n0.125492 0.740139 0.927362 O\n0.188785 0.740161 0.519767 O\n0.338737 0.075780 0.796463 O\n0.334112 0.447156 0.776950 O\n0.439087 0.747971 0.127225 O\n0.472209 0.269546 0.446948 O\n0.521806 0.787627 0.571130 O\n0.545429 0.289673 0.897414 O\n0.642806 0.977029 0.210731 O\n0.655119 0.603863 0.238469 O\n0.811231 0.253043 0.461932 O\n0.846693 0.259200 0.049746 O\n0.972843 0.731282 0.622952 O\n",
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"elements": [
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],
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"formula_full": "K2 Li1 Nb2 P2 C2 O14",
"formula_reduced": "K2LiNb2P2(CO7)2",
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"energy": -178.49481984,
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},
{
"id": "mp-1177657",
"created_at": "2022-09-04T14:42:56.371130Z",
"structure_string": "Li4 Cr1 Fe3 Sn2 P6 O24\n1.0\n8.520968 0.000000 0.000000\n-4.243111 7.439214 0.000000\n-4.172023 -2.521614 7.841899\nLi Cr Fe Sn P O\n4 1 3 2 6 24\ndirect\n0.548134 0.888413 0.851799 Li\n0.457104 0.095456 0.171486 Li\n0.817074 0.718583 0.158187 Li\n0.066732 0.355172 0.168251 Li\n0.304032 0.156266 0.448564 Cr\n0.686346 0.842572 0.531881 Fe\n0.313648 0.648602 0.991391 Fe\n0.685608 0.345117 0.039172 Fe\n0.993252 0.997269 0.937319 Sn\n0.035836 0.513547 0.579868 Sn\n0.509016 0.550431 0.753713 P\n0.495469 0.452192 0.259006 P\n0.804190 0.042681 0.248412 P\n0.218103 0.763334 0.259348 P\n0.785777 0.237227 0.750795 P\n0.204446 0.965242 0.748116 P\n0.286921 0.818145 0.126390 O\n0.299413 0.449298 0.121538 O\n0.849824 0.100172 0.721239 O\n0.659235 0.860640 0.090970 O\n0.585632 0.189697 0.589641 O\n0.975027 0.443004 0.788892 O\n0.975020 0.872316 0.717244 O\n0.251388 0.806641 0.765249 O\n0.615997 0.604525 0.427889 O\n0.332686 0.543122 0.779119 O\n0.408160 0.253260 0.287207 O\n0.796077 0.985722 0.402748 O\n0.210887 0.031594 0.600138 O\n0.633031 0.757766 0.740411 O\n0.650670 0.488108 0.201590 O\n0.402474 0.403159 0.589686 O\n0.732121 0.178341 0.207168 O\n0.035662 0.148560 0.284737 O\n0.029735 0.556804 0.193756 O\n0.407855 0.796301 0.428568 O\n0.355406 0.118078 0.924153 O\n0.145932 0.890877 0.288724 O\n0.669794 0.544214 0.916172 O\n0.766288 0.210551 0.909469 O\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.08046791722230429,
"volume": 497.0925230920816,
"volume_molar": 7.483902862010165,
"formula_full": "Li4 Cr1 Fe3 Sn2 P6 O24",
"formula_reduced": "Li4CrFe3Sn2(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1199099",
"created_at": "2022-09-04T14:42:51.099428Z",
"structure_string": "Cu3 P4 H24 C6 N2 O16\n1.0\n7.359763 0.139573 -1.820350\n-2.892184 7.229105 -2.539164\n-0.031221 -0.100297 10.277815\nCu P H C N O\n3 4 24 6 2 16\ndirect\n0.500000 0.500000 0.000000 Cu\n0.631527 0.919742 0.938110 Cu\n0.368473 0.080258 0.061890 Cu\n0.453970 0.113622 0.763957 P\n0.546030 0.886378 0.236043 P\n0.896680 0.727503 0.865039 P\n0.103320 0.272497 0.134961 P\n0.774596 0.552953 0.230952 H\n0.225404 0.447047 0.769048 H\n0.762162 0.370136 0.099144 H\n0.237838 0.629864 0.900856 H\n0.030747 0.783223 0.445721 H\n0.969253 0.216777 0.554279 H\n0.839995 0.822818 0.389428 H\n0.160005 0.177182 0.610572 H\n0.697038 0.443986 0.784113 H\n0.302962 0.556014 0.215887 H\n0.792486 0.163757 0.790864 H\n0.207514 0.836243 0.209136 H\n0.637432 0.028327 0.603081 H\n0.362568 0.971673 0.396919 H\n0.854588 0.787558 0.641581 H\n0.145412 0.212442 0.358419 H\n0.967060 0.993353 0.806429 H\n0.032940 0.006647 0.193571 H\n0.517711 0.699293 0.520406 H\n0.482289 0.300707 0.479594 H\n0.500655 0.596614 0.649397 H\n0.499345 0.403386 0.350603 H\n0.360335 0.736613 0.622877 H\n0.639665 0.263387 0.377123 H\n0.655049 0.050620 0.717666 C\n0.344951 0.949380 0.282334 C\n0.851119 0.856875 0.751449 C\n0.148881 0.143125 0.248551 C\n0.498908 0.717704 0.626332 C\n0.501092 0.282296 0.373668 C\n0.661752 0.882537 0.741554 N\n0.338248 0.117463 0.258446 N\n0.442901 0.040218 0.886341 O\n0.557099 0.959782 0.113659 O\n0.685140 0.445205 0.135279 O\n0.314860 0.554795 0.864721 O\n0.890676 0.722001 0.391879 O\n0.109324 0.277999 0.608121 O\n0.268768 0.023920 0.631336 O\n0.731232 0.976080 0.368664 O\n0.529323 0.328015 0.829071 O\n0.470677 0.671985 0.170929 O\n0.781435 0.766191 0.969208 O\n0.218565 0.233809 0.030792 O\n0.113389 0.780969 0.937903 O\n0.886611 0.219031 0.062097 O\n0.802835 0.514561 0.757685 O\n0.197165 0.485439 0.242315 O\n",
"nsites": 55,
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"formula_full": "Cu3 P4 H24 C6 N2 O16",
"formula_reduced": "Cu3P4H24C6(NO8)2",
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"energy": -324.37088961,
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"spacegroup": 2
},
{
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{
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{
"id": "mp-849423",
"created_at": "2022-09-04T14:45:18.591974Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.460984 0.000000 0.000000\n-2.658195 6.953998 0.000000\n-0.314774 -1.643651 14.460060\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.261638 0.865308 0.693767 Li\n0.067600 0.466780 0.641690 Li\n0.404095 0.796963 0.974079 Li\n0.601055 0.203476 0.024834 Li\n0.931527 0.532679 0.359394 Li\n0.735184 0.133429 0.306887 Li\n0.335511 0.335410 0.834783 Mn\n0.333172 0.333643 0.333378 Mn\n0.668108 0.667989 0.666369 Mn\n0.662393 0.663872 0.165850 V\n0.999909 0.000073 0.500150 V\n0.000601 0.999090 0.999215 V\n0.013518 0.379997 0.148538 P\n0.311291 0.951779 0.184408 P\n0.349363 0.715660 0.481840 P\n0.651049 0.284967 0.517981 P\n0.683393 0.047549 0.814134 P\n0.988613 0.619174 0.852580 P\n0.052894 0.989748 0.326632 H\n0.284656 0.347029 0.007946 H\n0.388273 0.325418 0.658687 H\n0.615034 0.677060 0.341030 H\n0.715175 0.652559 0.991778 H\n0.946406 0.010313 0.674506 H\n0.090749 0.830371 0.901104 O\n0.039048 0.837759 0.218548 O\n0.141079 0.798436 0.448661 O\n0.204641 0.540732 0.884585 O\n0.296479 0.955815 0.077338 O\n0.020185 0.375369 0.254214 O\n0.355595 0.712741 0.587526 O\n0.248038 0.504903 0.432629 O\n0.050931 0.100489 0.370264 O\n0.287770 0.494471 0.115074 O\n0.285756 0.237866 0.962917 O\n0.577552 0.836194 0.765860 O\n0.522428 0.869485 0.213978 O\n0.388019 0.435372 0.703447 O\n0.624956 0.828583 0.448379 O\n0.375483 0.171368 0.551113 O\n0.615100 0.566486 0.296775 O\n0.464991 0.126592 0.787286 O\n0.416253 0.162450 0.232876 O\n0.719514 0.762073 0.037780 O\n0.720604 0.507378 0.889014 O\n0.948589 0.899979 0.630095 O\n0.752196 0.495603 0.567044 O\n0.644925 0.288374 0.412070 O\n0.977908 0.623256 0.746885 O\n0.704813 0.042371 0.921300 O\n0.803744 0.461654 0.115917 O\n0.858983 0.201935 0.550973 O\n0.949379 0.161043 0.777354 O\n0.913839 0.170887 0.098544 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.118159071755183,
"density_atomic": 0.09833728174121079,
"volume": 549.1304929712115,
"volume_molar": 6.1239650449644945,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.47439363,
"energy_per_atom": -7.360636919074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.76039363,
"band_gap": 0.5207999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.769000Z",
"spacegroup": 1
}
]
}