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{
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{
"id": "mp-773423",
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"structure_string": "Li8 V12 W4 O32\n1.0\n8.620417 -0.001215 0.001218\n-0.001216 8.585554 -0.000685\n0.001481 -0.001242 8.614066\nLi V W O\n8 12 4 32\ndirect\n0.998732 0.999568 0.999277 Li\n0.250380 0.251569 0.251321 Li\n0.249665 0.748442 0.751132 Li\n0.501061 0.000529 0.498768 Li\n0.498506 0.500402 0.000872 Li\n0.750130 0.249057 0.749101 Li\n0.749382 0.751933 0.249195 Li\n0.001143 0.499128 0.501365 Li\n0.122197 0.127913 0.626055 V\n0.122858 0.379329 0.871623 V\n0.130401 0.625878 0.120308 V\n0.369878 0.373518 0.620123 V\n0.377425 0.620621 0.370913 V\n0.378054 0.871924 0.125790 V\n0.622186 0.372076 0.373607 V\n0.622325 0.121435 0.129079 V\n0.629949 0.873592 0.879694 V\n0.870027 0.126484 0.380570 V\n0.877262 0.879175 0.628842 V\n0.877974 0.628327 0.873723 V\n0.126247 0.875410 0.375294 W\n0.373938 0.124082 0.875396 W\n0.626011 0.624199 0.624506 W\n0.873875 0.375953 0.124415 W\n0.110998 0.106742 0.380408 O\n0.118281 0.889184 0.612644 O\n0.112570 0.613342 0.887149 O\n0.140576 0.139494 0.869830 O\n0.109823 0.383812 0.112067 O\n0.137030 0.362783 0.637159 O\n0.133028 0.643726 0.363132 O\n0.139310 0.867502 0.137710 O\n0.360556 0.131969 0.637677 O\n0.366823 0.356402 0.862698 O\n0.363002 0.636906 0.137000 O\n0.391395 0.616236 0.612190 O\n0.359768 0.860105 0.369507 O\n0.387540 0.386572 0.387093 O\n0.381485 0.110545 0.112626 O\n0.389359 0.892655 0.880189 O\n0.610936 0.392991 0.619543 O\n0.618544 0.610706 0.387166 O\n0.612797 0.886972 0.112690 O\n0.638892 0.360206 0.130515 O\n0.608227 0.116341 0.887582 O\n0.637241 0.136871 0.362937 O\n0.633248 0.856196 0.636803 O\n0.639453 0.632189 0.862074 O\n0.861007 0.367745 0.362246 O\n0.867468 0.145134 0.137173 O\n0.863015 0.863216 0.862926 O\n0.891281 0.884010 0.387563 O\n0.859674 0.639781 0.630242 O\n0.887332 0.113446 0.613258 O\n0.881405 0.389704 0.887668 O\n0.888335 0.606115 0.119706 O\n",
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"formula_full": "Li8 V12 W4 O32",
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"updated_at": "2021-11-28T01:37:52.079000Z",
"spacegroup": 212
},
{
"id": "mp-22372",
"created_at": "2022-09-04T14:42:46.232519Z",
"structure_string": "Mn6 Ni16 P7\n1.0\n0.000000 5.485636 5.485636\n5.485636 0.000000 5.485636\n5.485636 5.485636 0.000000\nMn Ni P\n6 16 7\ndirect\n0.808631 0.191369 0.808631 Mn\n0.191369 0.191369 0.808631 Mn\n0.808631 0.808631 0.191369 Mn\n0.808631 0.191369 0.191369 Mn\n0.191369 0.808631 0.808631 Mn\n0.191369 0.808631 0.191369 Mn\n0.507350 0.164217 0.164217 Ni\n0.835783 0.835783 0.835783 Ni\n0.149758 0.616747 0.616747 Ni\n0.616747 0.149758 0.616747 Ni\n0.616747 0.616747 0.149758 Ni\n0.383253 0.850242 0.383253 Ni\n0.383253 0.383253 0.850242 Ni\n0.850242 0.383253 0.383253 Ni\n0.616747 0.616747 0.616747 Ni\n0.164217 0.164217 0.507350 Ni\n0.164217 0.507350 0.164217 Ni\n0.835783 0.835783 0.492650 Ni\n0.835783 0.492650 0.835783 Ni\n0.492650 0.835783 0.835783 Ni\n0.164217 0.164217 0.164217 Ni\n0.383253 0.383253 0.383253 Ni\n0.500000 0.500000 0.500000 P\n0.000000 0.500000 0.000000 P\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.000000 P\n",
"nsites": 29,
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"elements": [
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"P"
],
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"density": 7.471747744375105,
"density_atomic": 0.08783893115513788,
"volume": 330.14973678107793,
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"formula_full": "Mn6 Ni16 P7",
"formula_reduced": "Mn6Ni16P7",
"formula_anonymous": "A6B7C16",
"energy": -197.71173756,
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},
{
"id": "mp-1307940",
"created_at": "2022-09-04T14:39:41.103675Z",
"structure_string": "Li4 Fe6 Sn2 O16\n1.0\n0.048612 -3.482722 4.888250\n6.135329 0.037663 0.086563\n0.113097 7.086416 4.975183\nLi Fe Sn O\n4 6 2 16\ndirect\n0.992992 0.245862 0.119976 Li\n0.492854 0.746240 0.620162 Li\n0.005928 0.753028 0.880127 Li\n0.505860 0.252942 0.380146 Li\n0.499397 0.000719 0.999762 Fe\n0.750065 0.249920 0.749914 Fe\n0.750113 0.749611 0.250324 Fe\n0.999287 0.500703 0.499855 Fe\n0.250000 0.749892 0.250000 Fe\n0.250323 0.249694 0.750095 Fe\n0.000901 0.000824 0.499814 Sn\n0.500917 0.500752 0.999911 Sn\n0.984009 0.536109 0.260875 O\n0.484171 0.036113 0.760740 O\n0.016138 0.462817 0.738650 O\n0.516148 0.962707 0.238746 O\n0.228834 0.743074 0.485354 O\n0.728912 0.243034 0.985283 O\n0.768757 0.748350 0.487950 O\n0.268879 0.248239 0.987886 O\n0.995671 0.974976 0.257676 O\n0.495662 0.475019 0.757694 O\n0.004511 0.024924 0.742404 O\n0.504313 0.524740 0.242486 O\n0.231593 0.252473 0.511820 O\n0.731662 0.752361 0.011985 O\n0.771000 0.257437 0.515163 O\n0.271103 0.757437 0.015201 O\n",
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"elements": [
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"O"
],
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"density": 4.460478212495011,
"density_atomic": 0.08784005764376931,
"volume": 318.76117515259966,
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"formula_full": "Li4 Fe6 Sn2 O16",
"formula_reduced": "Li2Fe3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -197.3267346,
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"updated_at": "2021-11-28T01:34:26.271000Z",
"spacegroup": 12
},
{
"id": "mp-754122",
"created_at": "2022-09-04T14:39:27.127024Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n2.422242 -4.195364 0.000030\n4.843994 -0.000135 -0.000024\n2.421878 1.398286 7.842710\nLi Ni P O\n2 2 2 8\ndirect\n0.005017 0.989974 0.015063 Li\n0.570528 0.858922 0.711682 Li\n0.126244 0.747435 0.379115 Ni\n0.449355 0.101409 0.347525 Ni\n0.862683 0.274673 0.588052 P\n0.712799 0.574359 0.138433 P\n0.926380 0.147207 0.779033 O\n0.649219 0.701587 0.947455 O\n0.542624 0.636445 0.519814 O\n0.754505 0.826282 0.206587 O\n0.820894 0.022942 0.519771 O\n0.032903 0.212597 0.206653 O\n0.419245 0.547876 0.206645 O\n0.156137 0.301233 0.519762 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 3.3466197038573995,
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"volume": 159.380010710309,
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"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -98.12352119,
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},
{
"id": "mp-1202344",
"created_at": "2022-09-04T14:47:36.875760Z",
"structure_string": "Mg2 H24 Cl4 O24\n1.0\n6.604685 0.000000 0.000000\n0.000000 6.571602 0.000000\n0.000000 3.055761 14.163335\nMg H Cl O\n2 24 4 24\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.478840 0.409174 0.917907 H\n0.978840 0.590826 0.582093 H\n0.521160 0.590826 0.082093 H\n0.021160 0.409174 0.417907 H\n0.713384 0.345163 0.917705 H\n0.213384 0.654837 0.582295 H\n0.286616 0.654837 0.082295 H\n0.786616 0.345163 0.417705 H\n0.124057 0.177976 0.972772 H\n0.624057 0.822024 0.527228 H\n0.875943 0.822024 0.027228 H\n0.375943 0.177976 0.472772 H\n0.654377 0.159533 0.144071 H\n0.154377 0.840467 0.355929 H\n0.345623 0.840467 0.855929 H\n0.845623 0.159533 0.644071 H\n0.587674 0.926915 0.192941 H\n0.087674 0.073085 0.307059 H\n0.412326 0.073085 0.807059 H\n0.912326 0.926915 0.692941 H\n0.176407 0.162416 0.079459 H\n0.676407 0.837584 0.420541 H\n0.823593 0.837584 0.920541 H\n0.323593 0.162416 0.579459 H\n0.561603 0.465130 0.687853 Cl\n0.061603 0.534870 0.812147 Cl\n0.438397 0.534870 0.312147 Cl\n0.938397 0.465130 0.187853 Cl\n0.421037 0.282550 0.691436 O\n0.921037 0.717450 0.808564 O\n0.578963 0.717450 0.308564 O\n0.078963 0.282550 0.191436 O\n0.466983 0.650407 0.622760 O\n0.966983 0.349593 0.877240 O\n0.533017 0.349593 0.377240 O\n0.033017 0.650407 0.122760 O\n0.755550 0.418747 0.640893 O\n0.255550 0.581253 0.859107 O\n0.244450 0.581253 0.359107 O\n0.744450 0.418747 0.140893 O\n0.580079 0.306727 0.947172 O\n0.080079 0.693273 0.552828 O\n0.419921 0.693273 0.052828 O\n0.919921 0.306727 0.447172 O\n0.588155 0.032044 0.133570 O\n0.088155 0.967956 0.366430 O\n0.411845 0.967956 0.866430 O\n0.911845 0.032044 0.633570 O\n0.208654 0.102407 0.024738 O\n0.708654 0.897593 0.475262 O\n0.791346 0.897593 0.975262 O\n0.291346 0.102407 0.524738 O\n",
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],
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"volume": 614.7363441694923,
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"formula_full": "Mg2 H24 Cl4 O24",
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"spacegroup": 14
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{
"id": "mp-21642",
"created_at": "2022-09-04T14:41:51.457186Z",
"structure_string": "Mn3 Ni20 P6\n1.0\n0.000000 5.485539 5.485539\n5.485539 0.000000 5.485539\n5.485539 5.485539 0.000000\nMn Ni P\n3 20 6\ndirect\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.379574 0.379574 0.861279 Ni\n0.620426 0.620426 0.620426 Ni\n0.000000 0.347756 0.000000 Ni\n0.347756 0.000000 0.000000 Ni\n0.000000 0.347756 0.652244 Ni\n0.861279 0.379574 0.379574 Ni\n0.347756 0.000000 0.652244 Ni\n0.000000 0.000000 0.347756 Ni\n0.652244 0.347756 0.000000 Ni\n0.000000 0.652244 0.347756 Ni\n0.000000 0.000000 0.652244 Ni\n0.347756 0.652244 0.000000 Ni\n0.652244 0.000000 0.000000 Ni\n0.000000 0.652244 0.000000 Ni\n0.379574 0.861279 0.379574 Ni\n0.620426 0.620426 0.138721 Ni\n0.620426 0.138721 0.620426 Ni\n0.138721 0.620426 0.620426 Ni\n0.379574 0.379574 0.379574 Ni\n0.652244 0.000000 0.347756 Ni\n0.735922 0.264078 0.735922 P\n0.264078 0.735922 0.264078 P\n0.264078 0.735922 0.735922 P\n0.264078 0.264078 0.735922 P\n0.735922 0.735922 0.264078 P\n0.735922 0.264078 0.264078 P\n",
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"elements": [
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],
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"density": 7.668239130600323,
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"formula_full": "Mn3 Ni20 P6",
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},
{
"id": "mp-584122",
"created_at": "2022-09-04T14:47:29.597800Z",
"structure_string": "Li4 Co6 P8 O28\n1.0\n7.961826 0.000000 0.000000\n0.000000 7.341727 0.000000\n0.000000 3.244682 8.958378\nLi Co P O\n4 6 8 28\ndirect\n0.415110 0.707747 0.861740 Li\n0.084890 0.707747 0.361740 Li\n0.584890 0.292253 0.138260 Li\n0.915110 0.292253 0.638260 Li\n0.625758 0.189071 0.481357 Co\n0.874242 0.189071 0.981357 Co\n0.374242 0.810929 0.518643 Co\n0.000000 0.000000 0.500000 Co\n0.125758 0.810929 0.018643 Co\n0.500000 0.000000 0.000000 Co\n0.707075 0.886279 0.305622 P\n0.454620 0.598552 0.282006 P\n0.045380 0.598552 0.782006 P\n0.792925 0.886279 0.805622 P\n0.954620 0.401448 0.217994 P\n0.545380 0.401448 0.717994 P\n0.292925 0.113721 0.694378 P\n0.207075 0.113721 0.194378 P\n0.895434 0.280972 0.377790 O\n0.999402 0.611016 0.199846 O\n0.499402 0.388984 0.300154 O\n0.104566 0.719028 0.622210 O\n0.137477 0.318608 0.191105 O\n0.879170 0.851871 0.378014 O\n0.000598 0.388984 0.800154 O\n0.362523 0.318608 0.691105 O\n0.120830 0.148129 0.621986 O\n0.083517 0.031784 0.106520 O\n0.637477 0.681392 0.308895 O\n0.604566 0.280972 0.877790 O\n0.862523 0.681392 0.808895 O\n0.794610 0.014107 0.638368 O\n0.165444 0.624062 0.899548 O\n0.379170 0.148129 0.121986 O\n0.416483 0.031784 0.606520 O\n0.294610 0.985893 0.861632 O\n0.205390 0.985893 0.361632 O\n0.583517 0.968216 0.393480 O\n0.334556 0.624062 0.399548 O\n0.705390 0.014107 0.138368 O\n0.916483 0.968216 0.893480 O\n0.834556 0.375938 0.100452 O\n0.665444 0.375938 0.600452 O\n0.500598 0.611016 0.699846 O\n0.395434 0.719028 0.122210 O\n0.620830 0.851871 0.878014 O\n",
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"spacegroup": 14
},
{
"id": "mp-756797",
"created_at": "2022-09-04T14:42:46.732582Z",
"structure_string": "Li2 Ni2 Sn2 O8\n1.0\n-2.911592 3.104341 4.408010\n2.911592 -3.104341 4.408010\n2.911592 3.104341 -4.408010\nLi Ni Sn O\n2 2 2 8\ndirect\n0.624067 0.874067 0.750000 Li\n0.375933 0.125933 0.250000 Li\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.755542 0.269918 0.014376 O\n0.781484 0.740090 0.041394 O\n0.198696 0.740090 0.458606 O\n0.755542 0.741165 0.485624 O\n0.244458 0.258835 0.514376 O\n0.218516 0.259910 0.958606 O\n0.801304 0.259910 0.541394 O\n0.244458 0.730082 0.985624 O\n",
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