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{
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"results": [
{
"id": "mp-1199842",
"created_at": "2022-09-04T14:44:54.231031Z",
"structure_string": "Zn8 P6 C6 N6 O26\n1.0\n15.408844 0.000000 0.000000\n0.000000 7.739493 0.000000\n0.000000 0.382191 7.739077\nZn P C N O\n8 6 6 6 26\ndirect\n0.701292 0.197116 0.093919 Zn\n0.201292 0.802884 0.906081 Zn\n0.706432 0.917402 0.784525 Zn\n0.206432 0.082598 0.215475 Zn\n0.541257 0.197381 0.806358 Zn\n0.041257 0.802619 0.193642 Zn\n0.563446 0.873425 0.103885 Zn\n0.063446 0.126575 0.896115 Zn\n0.616976 0.079614 0.444098 P\n0.116976 0.920386 0.555902 P\n0.875429 0.996839 0.014285 P\n0.375429 0.003161 0.985715 P\n0.639196 0.544439 0.913160 P\n0.139196 0.455561 0.086840 P\n0.928275 0.575498 0.782635 C\n0.428275 0.424502 0.217365 C\n0.415921 0.776014 0.551198 C\n0.915921 0.223986 0.448802 C\n0.752204 0.634872 0.366870 C\n0.252204 0.365128 0.633130 C\n0.901554 0.517400 0.915396 N\n0.401554 0.482600 0.084604 N\n0.394337 0.920682 0.525182 N\n0.894337 0.079318 0.474818 N\n0.684216 0.589272 0.421202 N\n0.184216 0.410728 0.578798 N\n0.627836 0.045921 0.945217 O\n0.127836 0.954079 0.054783 O\n0.713222 0.419548 0.969384 O\n0.213222 0.580452 0.030616 O\n0.642016 0.227825 0.312989 O\n0.142016 0.772175 0.687011 O\n0.809006 0.073974 0.137798 O\n0.309006 0.926026 0.862202 O\n0.697379 0.020955 0.551001 O\n0.197379 0.979045 0.448999 O\n0.670956 0.676904 0.771889 O\n0.170956 0.323096 0.228111 O\n0.827931 0.931493 0.853637 O\n0.327931 0.068507 0.146363 O\n0.544603 0.140425 0.564330 O\n0.044603 0.859575 0.435670 O\n0.923928 0.845837 0.107711 O\n0.423928 0.154163 0.892289 O\n0.561696 0.442310 0.842892 O\n0.061696 0.557690 0.157108 O\n0.608551 0.641466 0.072112 O\n0.108551 0.358534 0.927888 O\n0.584058 0.923344 0.344864 O\n0.084058 0.076656 0.655136 O\n0.940183 0.139140 0.949274 O\n0.440183 0.860860 0.050726 O\n",
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"P",
"C",
"N",
"O"
],
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"density_atomic": 0.05634191522045421,
"volume": 922.9363218579773,
"volume_molar": 10.688562389895008,
"formula_full": "Zn8 P6 C6 N6 O26",
"formula_reduced": "Zn4P3C3N3O13",
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"updated_at": "2021-11-28T01:36:44.114000Z",
"spacegroup": 4
},
{
"id": "mp-1238703",
"created_at": "2022-09-04T14:40:38.444828Z",
"structure_string": "Fe4 P4 H12 C4 O26\n1.0\n18.146414 0.000000 0.000000\n0.000000 5.002100 0.000000\n0.000000 2.146146 7.274460\nFe P H C O\n4 4 12 4 26\ndirect\n0.640074 0.879778 0.257475 Fe\n0.140074 0.120222 0.742525 Fe\n0.344287 0.100024 0.207904 Fe\n0.844287 0.899976 0.792096 Fe\n0.703541 0.242382 0.485972 P\n0.203541 0.757618 0.514028 P\n0.295080 0.827462 0.995185 P\n0.795080 0.172538 0.004815 P\n0.727849 0.547862 0.882085 H\n0.227849 0.452138 0.117915 H\n0.312597 0.380132 0.651554 H\n0.812597 0.619868 0.348446 H\n0.376401 0.020694 0.802430 H\n0.876401 0.979306 0.197570 H\n0.590793 0.895248 0.707823 H\n0.090793 0.104752 0.292177 H\n0.606221 0.412096 0.924565 H\n0.106221 0.587904 0.075435 H\n0.387566 0.515778 0.682800 H\n0.887566 0.484222 0.317200 H\n0.499744 0.134409 0.157751 C\n0.999744 0.865591 0.842249 C\n0.486528 0.853579 0.307093 C\n0.986528 0.146421 0.692907 C\n0.726054 0.098465 0.130914 O\n0.226054 0.901535 0.869086 O\n0.266223 0.921938 0.413773 O\n0.766223 0.078062 0.586227 O\n0.863816 0.662576 0.308952 O\n0.363816 0.337424 0.691048 O\n0.137250 0.447565 0.167299 O\n0.637250 0.552435 0.832701 O\n0.541594 0.695259 0.362336 O\n0.041594 0.304741 0.637664 O\n0.444453 0.287927 0.104429 O\n0.944453 0.712073 0.895571 O\n0.565725 0.184811 0.100697 O\n0.065725 0.815189 0.899303 O\n0.420602 0.805521 0.362003 O\n0.920602 0.194479 0.637997 O\n0.711419 0.551362 0.407754 O\n0.211419 0.448638 0.592246 O\n0.283042 0.482414 0.094938 O\n0.783042 0.517586 0.905062 O\n0.631941 0.104656 0.469450 O\n0.131941 0.895344 0.530550 O\n0.365267 0.816657 0.868668 O\n0.865267 0.183343 0.131332 O\n0.599634 0.809084 0.840170 O\n0.099634 0.190916 0.159830 O\n",
"nsites": 50,
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"elements": [
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"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O-P",
"density": 2.0706882139390967,
"density_atomic": 0.07572269453499983,
"volume": 660.3040251940516,
"volume_molar": 7.952887568226331,
"formula_full": "Fe4 P4 H12 C4 O26",
"formula_reduced": "Fe2P2H6C2O13",
"formula_anonymous": "A2B2C2D6E13",
"energy": -333.81695165,
"energy_per_atom": -6.6763390330000005,
"energy_above_hull": null,
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"band_gap": 2.6472,
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"updated_at": "2021-11-28T01:35:04.091000Z",
"spacegroup": 4
},
{
"id": "mp-778801",
"created_at": "2022-09-04T14:39:25.950530Z",
"structure_string": "Li16 Mn8 F32\n1.0\n8.725112 0.000000 0.000000\n0.000000 7.239479 0.000000\n0.000000 0.602938 10.586616\nLi Mn F\n16 8 32\ndirect\n0.555673 0.824465 0.642615 Li\n0.060066 0.745786 0.867988 Li\n0.944327 0.824465 0.142615 Li\n0.439934 0.745786 0.367988 Li\n0.412635 0.710177 0.889170 Li\n0.887537 0.728800 0.625233 Li\n0.087365 0.710177 0.389170 Li\n0.612463 0.728800 0.125233 Li\n0.387537 0.271200 0.874767 Li\n0.912635 0.289823 0.610830 Li\n0.112463 0.271200 0.374767 Li\n0.587365 0.289823 0.110830 Li\n0.560066 0.254214 0.632012 Li\n0.055673 0.175535 0.857385 Li\n0.939934 0.254214 0.132012 Li\n0.444327 0.175535 0.357385 Li\n0.232005 0.995725 0.624503 Mn\n0.267995 0.995725 0.124503 Mn\n0.241847 0.539053 0.634488 Mn\n0.741847 0.460947 0.865512 Mn\n0.258153 0.539053 0.134488 Mn\n0.758153 0.460947 0.365512 Mn\n0.732005 0.004275 0.875497 Mn\n0.767995 0.004275 0.375497 Mn\n0.951765 0.959029 0.808676 F\n0.548235 0.959029 0.308676 F\n0.733867 0.888856 0.557085 F\n0.766133 0.888856 0.057085 F\n0.244553 0.753115 0.769311 F\n0.077406 0.806509 0.554687 F\n0.623205 0.746717 0.813867 F\n0.255447 0.753115 0.269311 F\n0.422594 0.806509 0.054687 F\n0.400841 0.731568 0.541609 F\n0.876795 0.746717 0.313867 F\n0.099159 0.731568 0.041609 F\n0.933712 0.583144 0.780809 F\n0.566288 0.583144 0.280809 F\n0.334405 0.482361 0.959992 F\n0.834405 0.517639 0.540008 F\n0.165595 0.482361 0.459992 F\n0.665595 0.517639 0.040008 F\n0.433712 0.416856 0.719191 F\n0.066288 0.416856 0.219191 F\n0.900841 0.268432 0.958391 F\n0.123205 0.253283 0.686133 F\n0.599159 0.268432 0.458391 F\n0.577406 0.193491 0.945313 F\n0.744553 0.246885 0.730689 F\n0.376795 0.253283 0.186133 F\n0.922594 0.193491 0.445313 F\n0.755447 0.246885 0.230689 F\n0.233867 0.111144 0.942915 F\n0.266133 0.111144 0.442915 F\n0.451765 0.040971 0.691324 F\n0.048235 0.040971 0.191324 F\n",
"nsites": 56,
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"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.876822880171787,
"density_atomic": 0.08374377677226999,
"volume": 668.7064061164152,
"volume_molar": 7.191150187047817,
"formula_full": "Li16 Mn8 F32",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -333.83129861,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:34:25.621000Z",
"spacegroup": 14
},
{
"id": "mp-25841",
"created_at": "2022-09-04T14:45:39.398568Z",
"structure_string": "Li4 Ni2 P10 O30\n1.0\n13.371076 0.000000 0.000000\n0.000000 5.158530 0.000000\n0.000000 1.751901 8.628504\nLi Ni P O\n4 2 10 30\ndirect\n0.883876 0.935723 0.101867 Li\n0.616124 0.935723 0.101867 Li\n0.116124 0.064277 0.898133 Li\n0.383876 0.064277 0.898133 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.639216 0.006130 0.515301 P\n0.076174 0.340908 0.187062 P\n0.139216 0.993870 0.484699 P\n0.750000 0.455632 0.011000 P\n0.923826 0.659092 0.812938 P\n0.360784 0.993870 0.484699 P\n0.860784 0.006130 0.515301 P\n0.423826 0.340908 0.187062 P\n0.250000 0.544368 0.989000 P\n0.576174 0.659092 0.812938 P\n0.855462 0.862584 0.692786 O\n0.250000 0.287220 0.934552 O\n0.250000 0.805608 0.880040 O\n0.007169 0.486409 0.279065 O\n0.343024 0.553754 0.108353 O\n0.750000 0.964220 0.458855 O\n0.750000 0.194392 0.119960 O\n0.644538 0.862584 0.692786 O\n0.656976 0.446246 0.891647 O\n0.144538 0.137416 0.307214 O\n0.250000 0.035780 0.541145 O\n0.125242 0.699703 0.493739 O\n0.625242 0.300297 0.506261 O\n0.750000 0.712780 0.065448 O\n0.969433 0.803982 0.926074 O\n0.874758 0.300297 0.506261 O\n0.469433 0.196018 0.073926 O\n0.572366 0.859867 0.423103 O\n0.156976 0.553754 0.108353 O\n0.843024 0.446246 0.891647 O\n0.072366 0.140133 0.576897 O\n0.927634 0.859867 0.423103 O\n0.030567 0.196018 0.073926 O\n0.355462 0.137416 0.307214 O\n0.992831 0.513591 0.720935 O\n0.374758 0.699703 0.493739 O\n0.427634 0.140133 0.576897 O\n0.492831 0.486409 0.279065 O\n0.507169 0.513591 0.720935 O\n0.530567 0.803982 0.926074 O\n",
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],
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"density": 2.608391002209309,
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"volume": 595.1518975889256,
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"formula_full": "Li4 Ni2 P10 O30",
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"energy": -333.83151225,
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"updated_at": "2021-11-28T01:37:06.673000Z",
"spacegroup": 11
},
{
"id": "mp-1245034",
"created_at": "2022-09-04T14:48:12.584683Z",
"structure_string": "Zn50 S50\n1.0\n13.635668 -0.321780 -0.332921\n-0.357091 13.980664 -1.296172\n-0.395427 -1.323362 13.140628\nZn S\n50 50\ndirect\n0.439278 0.875959 0.302008 Zn\n0.184369 0.647858 0.606644 Zn\n0.360289 0.798657 0.658968 Zn\n0.968595 0.282409 0.530799 Zn\n0.350180 0.528145 0.745617 Zn\n0.357955 0.107909 0.737798 Zn\n0.644241 0.073515 0.323726 Zn\n0.547223 0.729686 0.506699 Zn\n0.079281 0.527941 0.868525 Zn\n0.609039 0.445795 0.734328 Zn\n0.877980 0.799403 0.296064 Zn\n0.726600 0.849446 0.367137 Zn\n0.313183 0.825802 0.076632 Zn\n0.729209 0.073865 0.994418 Zn\n0.106241 0.193474 0.058834 Zn\n0.038702 0.708899 0.711308 Zn\n0.122785 0.299695 0.811643 Zn\n0.713069 0.226431 0.205509 Zn\n0.860207 0.364886 0.823855 Zn\n0.555807 0.014591 0.580585 Zn\n0.772309 0.700890 0.608685 Zn\n0.423413 0.494518 0.442020 Zn\n0.597726 0.637976 0.883914 Zn\n0.532414 0.850472 0.815634 Zn\n0.733218 0.182425 0.603527 Zn\n0.609318 0.333044 0.451210 Zn\n0.513775 0.383680 0.256797 Zn\n0.960972 0.173896 0.920368 Zn\n0.030216 0.667264 0.494725 Zn\n0.932602 0.087185 0.608217 Zn\n0.301286 0.059711 0.454461 Zn\n0.216075 0.792456 0.903471 Zn\n0.960529 0.919769 0.597245 Zn\n0.243362 0.227229 0.276444 Zn\n0.375208 0.624390 0.187406 Zn\n0.207326 0.441090 0.219700 Zn\n0.511904 0.264278 0.025805 Zn\n0.116146 0.871484 0.312716 Zn\n0.927558 0.895242 0.889527 Zn\n0.941704 0.456244 0.592520 Zn\n0.118805 0.395560 0.589583 Zn\n0.125128 0.086490 0.889776 Zn\n0.176333 0.943981 0.063752 Zn\n0.061208 0.624578 0.218357 Zn\n0.962297 0.783852 0.040695 Zn\n0.787468 0.849392 0.995365 Zn\n0.940696 0.354715 0.174007 Zn\n0.362042 0.166243 -0.000044 Zn\n0.887000 0.490564 0.367087 Zn\n0.795247 0.591834 0.809427 Zn\n0.068244 0.695228 0.897068 S\n0.666706 0.329647 0.609889 S\n0.237504 0.184647 0.832253 S\n0.017330 0.817693 0.434068 S\n0.926104 0.501684 0.768833 S\n0.248862 0.112077 0.113140 S\n0.364134 0.895431 0.832834 S\n0.581803 0.948555 0.393788 S\n0.904827 0.807239 0.704865 S\n0.850091 0.039784 0.885714 S\n0.569964 0.423432 0.111587 S\n0.173481 0.146546 0.400709 S\n0.293161 0.685780 0.757693 S\n0.667241 0.617629 0.705088 S\n0.583035 0.479547 0.408047 S\n0.102142 0.926142 0.886085 S\n0.801164 0.381849 0.249196 S\n0.707717 0.415660 0.882595 S\n0.082487 0.401726 0.973655 S\n0.878288 0.581360 0.526597 S\n0.134204 0.221931 0.545426 S\n0.681289 0.226311 0.032129 S\n0.342976 0.446249 0.571802 S\n0.959814 0.233140 0.754536 S\n0.188815 0.439884 0.760502 S\n0.737626 0.560437 0.962426 S\n0.703434 0.971458 0.112537 S\n0.572232 0.215887 0.304858 S\n0.051228 0.911514 0.164005 S\n0.785554 0.072412 0.232877 S\n0.696735 0.718256 0.452896 S\n0.923415 0.680943 0.156461 S\n0.416977 0.109854 0.583193 S\n0.485918 0.504551 0.839701 S\n0.212381 0.579397 0.154829 S\n0.284446 0.924150 0.331897 S\n0.518206 0.563576 0.131666 S\n0.280637 0.739027 0.495426 S\n0.050238 0.538461 0.349483 S\n0.212338 0.490368 0.504665 S\n0.613908 0.803277 0.946578 S\n0.519847 0.854008 0.640303 S\n0.853217 0.161884 0.481107 S\n0.445451 0.770965 0.151335 S\n0.430028 0.041017 0.871790 S\n0.341300 0.371032 0.287785 S\n0.939145 0.353508 0.995238 S\n0.696982 0.057250 0.674897 S\n0.396843 0.662698 0.421679 S\n0.093892 0.305977 0.209742 S\n",
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"elements": [
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],
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"density": 3.26591372828797,
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"volume": 2478.010726000055,
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"formula_full": "Zn50 S50",
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"spacegroup": 1
},
{
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"id": "mp-757946",
"created_at": "2022-09-04T14:41:54.649856Z",
"structure_string": "Li8 Sn4 P8 O28\n1.0\n14.447924 0.000000 0.000000\n0.000000 5.536387 0.000000\n0.000000 5.326434 7.948389\nLi Sn P O\n8 4 8 28\ndirect\n0.592101 0.054312 0.649922 Li\n0.183828 0.517686 0.683486 Li\n0.683828 0.482314 0.816514 Li\n0.092101 0.945688 0.850078 Li\n0.907899 0.054312 0.149922 Li\n0.316172 0.517686 0.183486 Li\n0.816172 0.482314 0.316514 Li\n0.407899 0.945688 0.350078 Li\n0.842895 0.031790 0.770595 Sn\n0.342895 0.968210 0.729405 Sn\n0.657105 0.031790 0.270595 Sn\n0.157105 0.968210 0.229405 Sn\n0.826183 0.745137 0.527880 P\n0.477403 0.489195 0.720125 P\n0.977403 0.510805 0.779875 P\n0.326183 0.254863 0.972120 P\n0.673817 0.745137 0.027880 P\n0.022597 0.489195 0.220125 P\n0.522597 0.510805 0.279875 P\n0.173817 0.254863 0.472120 P\n0.932892 0.691222 0.584138 O\n0.794475 0.474234 0.529946 O\n0.768659 0.781000 0.650461 O\n0.179591 0.976856 0.652065 O\n0.400666 0.705867 0.607320 O\n0.494636 0.251968 0.688310 O\n0.562877 0.637581 0.731191 O\n0.062877 0.362419 0.768809 O\n0.994636 0.748032 0.811690 O\n0.900666 0.294133 0.892680 O\n0.268659 0.219000 0.849539 O\n0.679591 0.023144 0.847935 O\n0.294475 0.525766 0.970054 O\n0.432892 0.308778 0.915862 O\n0.567108 0.691222 0.084138 O\n0.705525 0.474234 0.029946 O\n0.320409 0.976856 0.152065 O\n0.731341 0.781000 0.150461 O\n0.099334 0.705867 0.107320 O\n0.005364 0.251968 0.188310 O\n0.937123 0.637581 0.231191 O\n0.437123 0.362419 0.268809 O\n0.505364 0.748032 0.311690 O\n0.599334 0.294133 0.392680 O\n0.820409 0.023144 0.347935 O\n0.231341 0.219000 0.349539 O\n0.205525 0.525766 0.470054 O\n0.067108 0.308778 0.415862 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.202422398747622,
"density_atomic": 0.07549709395932326,
"volume": 635.786061194113,
"volume_molar": 7.976652403660255,
"formula_full": "Li8 Sn4 P8 O28",
"formula_reduced": "Li2SnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -333.88309779,
"energy_per_atom": -6.955897870625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.64709779,
"band_gap": 2.958,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.017000Z",
"spacegroup": 14
}
]
}