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{
"id": "mp-23888",
"created_at": "2022-09-04T14:40:26.406985Z",
"structure_string": "Mg1 Te1 H12 O9\n1.0\n3.986274 -4.523745 0.000000\n3.986274 4.523745 0.000000\n-1.147410 0.000000 5.919298\nMg Te H O\n1 1 12 9\ndirect\n0.993467 0.993467 0.993467 Mg\n0.461734 0.461734 0.461734 Te\n0.826359 0.185648 0.615386 H\n0.185648 0.615386 0.826359 H\n0.615386 0.826359 0.185648 H\n0.720033 0.927126 0.578912 H\n0.927126 0.578912 0.720033 H\n0.578912 0.720033 0.927126 H\n0.262801 0.872598 0.362032 H\n0.872598 0.362032 0.262801 H\n0.362032 0.262801 0.872598 H\n0.042797 0.962456 0.452024 H\n0.962456 0.452024 0.042797 H\n0.452024 0.042797 0.962456 H\n0.858831 0.034857 0.656965 O\n0.034857 0.656965 0.858831 O\n0.656965 0.858831 0.034857 O\n0.120481 0.937121 0.317420 O\n0.937121 0.317420 0.120481 O\n0.317420 0.120481 0.937121 O\n0.505798 0.769500 0.417555 O\n0.769500 0.417555 0.505798 O\n0.417555 0.505798 0.769500 O\n",
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{
"id": "mp-1100494",
"created_at": "2022-09-04T14:40:26.403933Z",
"structure_string": "Li9 Mn7 O16\n1.0\n1.439520 4.892532 0.000000\n-1.439520 4.892532 0.000000\n0.000000 2.660115 21.214241\nLi Mn O\n9 7 16\ndirect\n0.251845 0.251845 0.440405 Li\n0.748155 0.748155 0.559595 Li\n0.256627 0.256627 0.682652 Li\n0.748778 0.748778 0.812645 Li\n0.249858 0.249858 0.937422 Li\n0.750142 0.750142 0.062578 Li\n0.251222 0.251222 0.187355 Li\n0.743373 0.743373 0.317348 Li\n0.500000 0.500000 0.500000 Li\n0.990342 0.990342 0.383298 Mn\n0.009658 0.009658 0.616702 Mn\n0.504696 0.504696 0.745449 Mn\n0.999728 0.999728 0.873457 Mn\n0.500000 0.500000 0.000000 Mn\n0.000272 0.000272 0.126543 Mn\n0.495304 0.495304 0.254551 Mn\n0.383032 0.383032 0.349435 O\n0.884174 0.884174 0.459196 O\n0.391145 0.391145 0.597090 O\n0.893439 0.893439 0.714682 O\n0.383061 0.383061 0.846719 O\n0.883265 0.883265 0.973583 O\n0.384205 0.384205 0.099483 O\n0.882249 0.882249 0.224917 O\n0.115826 0.115826 0.540804 O\n0.616968 0.616968 0.650565 O\n0.117751 0.117751 0.775083 O\n0.615795 0.615795 0.900517 O\n0.116735 0.116735 0.026417 O\n0.616939 0.616939 0.153281 O\n0.106561 0.106561 0.285318 O\n0.608855 0.608855 0.402910 O\n",
"nsites": 32,
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"elements": [
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"density": 3.9067123577378506,
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"volume": 298.8194567920203,
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"formula_full": "Li9 Mn7 O16",
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"spacegroup": 12
},
{
"id": "mp-1246488",
"created_at": "2022-09-04T14:40:26.403570Z",
"structure_string": "Ca16 Pb4 N16\n1.0\n11.960465 0.000000 0.000000\n0.000000 3.596470 0.000000\n0.000000 0.000000 16.133000\nCa Pb N\n16 4 16\ndirect\n0.130038 0.250000 0.206079 Ca\n0.630038 0.250000 0.293921 Ca\n0.869962 0.750000 0.793921 Ca\n0.369962 0.750000 0.706079 Ca\n0.902018 0.250000 0.071146 Ca\n0.402018 0.250000 0.428854 Ca\n0.097982 0.750000 0.928854 Ca\n0.597982 0.750000 0.571146 Ca\n0.360678 0.250000 0.869245 Ca\n0.860678 0.250000 0.630755 Ca\n0.639322 0.750000 0.130755 Ca\n0.139322 0.750000 0.369245 Ca\n0.114279 0.250000 0.750483 Ca\n0.614279 0.250000 0.749517 Ca\n0.885721 0.750000 0.249517 Ca\n0.385721 0.750000 0.250483 Ca\n0.403651 0.250000 0.068719 Pb\n0.903651 0.250000 0.431281 Pb\n0.596349 0.750000 0.931281 Pb\n0.096349 0.750000 0.568719 Pb\n0.766472 0.250000 0.184244 N\n0.266472 0.250000 0.315756 N\n0.233528 0.750000 0.815756 N\n0.733528 0.750000 0.684244 N\n0.981465 0.250000 0.861654 N\n0.481465 0.250000 0.638346 N\n0.018535 0.750000 0.138346 N\n0.518535 0.750000 0.361654 N\n0.946566 0.250000 0.936347 N\n0.446566 0.250000 0.563653 N\n0.053434 0.750000 0.063653 N\n0.553434 0.750000 0.436347 N\n0.005942 0.250000 0.316074 N\n0.505942 0.250000 0.183926 N\n0.994058 0.750000 0.683926 N\n0.494058 0.750000 0.816074 N\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.051875567463241505,
"volume": 693.9683122600871,
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"formula_full": "Ca16 Pb4 N16",
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"formula_anonymous": "AB4C4",
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"updated_at": "2021-11-28T01:34:48.861000Z",
"spacegroup": 62
},
{
"id": "mp-560647",
"created_at": "2022-09-04T14:40:26.397963Z",
"structure_string": "Ca8 Ge4 O16\n1.0\n5.291631 0.000000 0.000000\n0.000000 6.849486 0.000000\n0.000000 0.000000 11.519643\nCa Ge O\n8 4 16\ndirect\n0.006775 0.750000 0.720146 Ca\n0.993225 0.250000 0.279854 Ca\n0.506775 0.250000 0.779854 Ca\n0.493225 0.750000 0.220146 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.430667 0.250000 0.095994 Ge\n0.930667 0.750000 0.404006 Ge\n0.569333 0.750000 0.904006 Ge\n0.069333 0.250000 0.595994 Ge\n0.786470 0.750000 0.546322 O\n0.783707 0.543621 0.336267 O\n0.716293 0.543621 0.836267 O\n0.735855 0.250000 0.592724 O\n0.713530 0.750000 0.046322 O\n0.283707 0.456379 0.163733 O\n0.216293 0.456379 0.663733 O\n0.264145 0.750000 0.407276 O\n0.783707 0.956379 0.336267 O\n0.235855 0.750000 0.907276 O\n0.213530 0.250000 0.453678 O\n0.716293 0.956379 0.836267 O\n0.216293 0.043621 0.663733 O\n0.286470 0.250000 0.953678 O\n0.283707 0.043621 0.163733 O\n0.764145 0.250000 0.092724 O\n",
"nsites": 28,
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],
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"density": 3.4488077942086,
"density_atomic": 0.06706122412589988,
"volume": 417.528912795167,
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"formula_full": "Ca8 Ge4 O16",
"formula_reduced": "Ca2GeO4",
"formula_anonymous": "AB2C4",
"energy": -197.43066986,
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"spacegroup": 62
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{
"id": "mp-698647",
"created_at": "2022-09-04T14:40:26.397074Z",
"structure_string": "Li8 V8 O16\n1.0\n5.840713 0.000000 0.000000\n0.000000 5.847310 0.000000\n0.000000 0.000000 8.718271\nLi V O\n8 8 16\ndirect\n0.251561 0.253305 0.249129 Li\n0.500000 0.500000 0.500000 Li\n0.748439 0.253305 0.750871 Li\n0.000000 0.500000 0.000000 Li\n0.251561 0.746695 0.750871 Li\n0.500000 0.500000 0.000000 Li\n0.748439 0.746695 0.249129 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.744869 0.739888 0.750795 V\n0.744869 0.260112 0.249205 V\n0.000000 0.500000 0.500000 V\n0.255131 0.739888 0.249205 V\n0.255131 0.260112 0.750795 V\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.251270 O\n0.747942 0.244636 0.484074 O\n0.000000 0.500000 0.732028 O\n0.000000 0.000000 0.233795 O\n0.252058 0.244636 0.515926 O\n0.253285 0.240579 0.987600 O\n0.253285 0.759421 0.012400 O\n0.500000 0.500000 0.247171 O\n0.500000 0.500000 0.752829 O\n0.746715 0.759421 0.987600 O\n0.746715 0.240579 0.012400 O\n0.747942 0.755364 0.515926 O\n0.000000 0.000000 0.766205 O\n0.000000 0.500000 0.267972 O\n0.252058 0.755364 0.484074 O\n0.500000 0.000000 0.748730 O\n",
"nsites": 32,
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],
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"formula_full": "Li8 V8 O16",
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"spacegroup": 16
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{
"id": "mp-1027567",
"created_at": "2022-09-04T14:40:26.396241Z",
"structure_string": "Te2 Mo3 W1 S6\n1.0\n1.637544 -2.836309 0.000000\n1.637544 2.836309 0.000000\n0.000000 0.000000 37.784817\nTe Mo W S\n2 3 1 6\ndirect\n0.333333 0.666667 0.332788 Te\n0.333333 0.666667 0.230861 Te\n0.333333 0.666667 0.093584 Mo\n0.333333 0.666667 0.469908 Mo\n0.666667 0.333333 0.281840 Mo\n0.666667 0.333333 0.657589 W\n0.333333 0.666667 0.698383 S\n0.666667 0.333333 0.052837 S\n0.666667 0.333333 0.429261 S\n0.666667 0.333333 0.134322 S\n0.666667 0.333333 0.510602 S\n0.333333 0.666667 0.616773 S\n",
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{
"id": "mp-753778",
"created_at": "2022-09-04T14:40:26.395676Z",
"structure_string": "Li4 Cr2 C4 O12\n1.0\n7.847524 0.000000 0.000000\n0.000000 5.253105 0.000000\n0.000000 3.036251 6.484588\nLi Cr C O\n4 2 4 12\ndirect\n0.928051 0.097243 0.270002 Li\n0.428051 0.902757 0.229998 Li\n0.571949 0.097243 0.770002 Li\n0.071949 0.902757 0.729998 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.271206 0.344646 0.349052 C\n0.771206 0.655354 0.150948 C\n0.228794 0.344646 0.849052 C\n0.728794 0.655354 0.650948 C\n0.126297 0.206364 0.408502 O\n0.894784 0.761426 0.215310 O\n0.394784 0.238574 0.284690 O\n0.626297 0.793636 0.091498 O\n0.284277 0.582260 0.358985 O\n0.784277 0.417740 0.141015 O\n0.215723 0.582260 0.858985 O\n0.715723 0.417740 0.641015 O\n0.373703 0.206364 0.908502 O\n0.605216 0.761426 0.715310 O\n0.105216 0.238574 0.784690 O\n0.873703 0.793636 0.591498 O\n",
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"formula_full": "Li4 Cr2 C4 O12",
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{
"id": "mp-1342911",
"created_at": "2022-09-04T14:40:26.393301Z",
"structure_string": "Ba2 H2 Pd1 S10 O34\n1.0\n9.144681 0.000000 0.000000\n-0.331324 9.491984 0.000000\n-1.121316 -4.754054 8.302680\nBa H Pd S O\n2 2 1 10 34\ndirect\n0.737279 0.296347 0.913184 Ba\n0.262721 0.703653 0.086816 Ba\n0.576316 0.840715 0.566662 H\n0.423684 0.159285 0.433338 H\n0.000000 0.000000 0.500000 Pd\n0.642550 0.847701 0.270994 S\n0.357450 0.152299 0.729006 S\n0.700873 0.501727 0.404885 S\n0.299127 0.498273 0.595115 S\n0.927408 0.379169 0.291764 S\n0.072592 0.620831 0.708236 S\n0.866213 0.963968 0.792707 S\n0.133787 0.036032 0.207293 S\n0.612814 0.751062 0.824289 S\n0.387186 0.248938 0.175711 S\n0.505287 0.827119 0.188472 O\n0.494713 0.172881 0.811528 O\n0.636747 0.826817 0.428778 O\n0.363253 0.173183 0.571222 O\n0.732354 0.976729 0.173160 O\n0.267646 0.023271 0.826840 O\n0.758137 0.680557 0.313954 O\n0.241863 0.319443 0.686046 O\n0.583299 0.478834 0.303631 O\n0.416701 0.521166 0.696369 O\n0.682505 0.458067 0.566072 O\n0.317495 0.541933 0.433928 O\n0.849459 0.402268 0.430678 O\n0.150541 0.597732 0.569322 O\n0.809172 0.344619 0.198403 O\n0.190828 0.655381 0.801597 O\n0.007073 0.523975 0.211203 O\n0.992927 0.476025 0.788797 O\n0.032061 0.240650 0.409637 O\n0.967939 0.759350 0.590363 O\n0.836502 0.009903 0.618389 O\n0.163498 0.990097 0.381611 O\n0.866225 0.101386 0.817491 O\n0.133775 0.898614 0.182509 O\n0.979493 0.837451 0.888107 O\n0.020507 0.162549 0.111893 O\n0.705171 0.885638 0.853920 O\n0.294829 0.114362 0.146080 O\n0.530195 0.851554 0.650723 O\n0.469805 0.148446 0.349277 O\n0.508641 0.708049 0.933359 O\n0.491359 0.291951 0.066641 O\n0.712514 0.629774 0.837247 O\n0.287486 0.370226 0.162753 O\n",
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{
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}