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{
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{
"id": "mp-1275604",
"created_at": "2022-09-04T14:47:07.863001Z",
"structure_string": "Co4 Ag4 P4 O16\n1.0\n5.643297 -0.068838 1.021858\n1.101348 6.263443 1.732266\n0.121350 -0.175489 9.492505\nCo Ag P O\n4 4 4 16\ndirect\n0.783911 0.165095 0.567044 Co\n0.213517 0.824543 0.435404 Co\n0.327312 0.936139 0.784082 Co\n0.669457 0.062485 0.217967 Co\n0.680940 0.394638 0.876192 Ag\n0.317490 0.609933 0.125675 Ag\n0.180424 0.466306 0.771020 Ag\n0.818580 0.532030 0.230823 Ag\n0.677126 0.714911 0.530265 P\n0.322990 0.278918 0.470430 P\n0.811316 0.873564 0.901308 P\n0.188183 0.133084 0.097394 P\n0.860952 0.845360 0.553292 O\n0.137884 0.150838 0.448240 O\n0.640468 0.778092 0.362591 O\n0.360924 0.220375 0.637084 O\n0.759191 0.477003 0.578701 O\n0.244884 0.517203 0.418445 O\n0.418201 0.786477 0.611592 O\n0.583405 0.206982 0.389913 O\n0.797098 0.091402 0.787785 O\n0.203996 0.915561 0.210167 O\n0.761721 0.900541 0.060582 O\n0.241062 0.106762 0.937374 O\n0.073110 0.747512 0.871978 O\n0.925616 0.257785 0.125503 O\n0.623981 0.747097 0.876786 O\n0.376263 0.259366 0.122363 O\n",
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"P",
"O"
],
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"formula_full": "Co4 Ag4 P4 O16",
"formula_reduced": "CoAgPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 1
},
{
"id": "mp-20809",
"created_at": "2022-09-04T14:47:07.793935Z",
"structure_string": "Cr4 In1 Cu1 Se8\n1.0\n0.000000 5.351681 5.351681\n5.351681 0.000000 5.351681\n5.351681 5.351681 0.000000\nCr In Cu Se\n4 1 1 8\ndirect\n0.620531 0.138406 0.620531 Cr\n0.138406 0.620531 0.620531 Cr\n0.620531 0.620531 0.138406 Cr\n0.620531 0.620531 0.620531 Cr\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.384015 0.384015 0.384015 Se\n0.859509 0.859509 0.421474 Se\n0.421474 0.859509 0.859509 Se\n0.859509 0.859509 0.859509 Se\n0.384015 0.847955 0.384015 Se\n0.384015 0.384015 0.847955 Se\n0.859509 0.421474 0.859509 Se\n0.847955 0.384015 0.384015 Se\n",
"nsites": 14,
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"elements": [
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"In",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-In-Se",
"density": 5.514527927233704,
"density_atomic": 0.0456696186274571,
"volume": 306.54952725142834,
"volume_molar": 13.186317164425411,
"formula_full": "Cr4 In1 Cu1 Se8",
"formula_reduced": "Cr4InCuSe8",
"formula_anonymous": "ABC4D8",
"energy": -84.43592799999999,
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"spacegroup": 216
},
{
"id": "mp-1176035",
"created_at": "2022-09-04T14:43:34.404831Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.167849 0.000000 0.000000\n-1.822899 -5.597452 0.000000\n-1.788648 0.316799 -9.902325\nLi Mn Co O\n9 2 5 16\ndirect\n0.501267 0.867296 0.125424 Li\n0.497918 0.122381 0.378991 Li\n0.498153 0.375751 0.627592 Li\n0.492875 0.612722 0.865761 Li\n0.501338 0.381196 0.121007 Li\n0.496389 0.630375 0.381728 Li\n0.508458 0.880607 0.630748 Li\n0.502339 0.133549 0.867123 Li\n0.001722 0.252987 0.751091 Li\n0.001762 0.001993 0.996662 Mn\n0.001705 0.250405 0.249599 Mn\n0.995377 0.491513 0.508931 Co\n0.999304 0.747624 0.749667 Co\n0.006893 0.497009 0.997599 Co\n0.994538 0.748779 0.249175 Co\n0.000507 0.003181 0.507587 Co\n0.779421 0.707182 0.072613 O\n0.769135 0.960430 0.314338 O\n0.762171 0.197764 0.555204 O\n0.779412 0.458071 0.827463 O\n0.788193 0.188321 0.063367 O\n0.781219 0.433763 0.300383 O\n0.759943 0.686836 0.563599 O\n0.769987 0.936259 0.827060 O\n0.214577 0.059637 0.187904 O\n0.229964 0.309388 0.424641 O\n0.236023 0.575441 0.684671 O\n0.221822 0.814580 0.946503 O\n0.227087 0.540578 0.178329 O\n0.208731 0.795178 0.424859 O\n0.231902 0.048799 0.676919 O\n0.239867 0.290405 0.943463 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.191320825046979,
"density_atomic": 0.11171528782437486,
"volume": 286.4424433145309,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.45189578,
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"spacegroup": 1
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{
"id": "mp-26002",
"created_at": "2022-09-04T14:41:03.622806Z",
"structure_string": "Ni4 P12 O36\n1.0\n8.428853 0.000000 0.000000\n0.000000 8.567145 0.000000\n0.000000 0.000000 8.747659\nNi P O\n4 12 36\ndirect\n0.364015 0.640090 0.851729 Ni\n0.135985 0.359910 0.351729 Ni\n0.864015 0.859910 0.148271 Ni\n0.635985 0.140090 0.648271 Ni\n0.177977 0.989970 0.303990 P\n0.207417 0.305374 0.944398 P\n0.292583 0.694626 0.444398 P\n0.322023 0.010030 0.803990 P\n0.532128 0.678974 0.191660 P\n0.677977 0.510030 0.696010 P\n0.707417 0.194626 0.055602 P\n0.792583 0.805374 0.555602 P\n0.822023 0.489970 0.196010 P\n0.967872 0.321026 0.691660 P\n0.032128 0.821026 0.808340 P\n0.467872 0.178974 0.308340 P\n0.131687 0.687945 0.868994 O\n0.456822 0.725419 0.352999 O\n0.406772 0.872147 0.872246 O\n0.403577 0.624954 0.085507 O\n0.543178 0.225419 0.147001 O\n0.593228 0.372147 0.627754 O\n0.596423 0.124954 0.414493 O\n0.600486 0.592288 0.828189 O\n0.631687 0.812055 0.131006 O\n0.644381 0.537072 0.246700 O\n0.667141 0.160433 0.893163 O\n0.686115 0.912677 0.645662 O\n0.713310 0.633889 0.561750 O\n0.786690 0.366111 0.061750 O\n0.813885 0.087323 0.145662 O\n0.832859 0.839567 0.393163 O\n0.855619 0.462928 0.746700 O\n0.868313 0.187945 0.631006 O\n0.899514 0.407712 0.328189 O\n0.903577 0.875046 0.914493 O\n0.906772 0.627853 0.127754 O\n0.956822 0.774581 0.647001 O\n0.043178 0.274581 0.852999 O\n0.368313 0.312055 0.368994 O\n0.096423 0.375046 0.585507 O\n0.100486 0.907712 0.171811 O\n0.399514 0.092288 0.671811 O\n0.144381 0.962928 0.753300 O\n0.167141 0.339567 0.106837 O\n0.186115 0.587323 0.354338 O\n0.213310 0.866111 0.438250 O\n0.286690 0.133889 0.938250 O\n0.313885 0.412677 0.854338 O\n0.332859 0.660433 0.606837 O\n0.355619 0.037072 0.253300 O\n0.093228 0.127853 0.372246 O\n",
"nsites": 52,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.1083557583018475,
"density_atomic": 0.08232029182484774,
"volume": 631.6790046206348,
"volume_molar": 7.315499771081064,
"formula_full": "Ni4 P12 O36",
"formula_reduced": "Ni(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -382.77699482,
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"updated_at": "2021-11-28T01:35:24.219000Z",
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},
{
"id": "mp-1572581",
"created_at": "2022-09-04T14:42:10.558596Z",
"structure_string": "Ca12 Co4 O24\n1.0\n-0.017878 6.405131 -0.017793\n0.535302 0.555911 12.684608\n6.393571 0.279037 -0.015199\nCa Co O\n12 4 24\ndirect\n0.747476 0.200169 0.106511 Ca\n0.750187 0.700902 0.101208 Ca\n0.398998 0.048763 0.750581 Ca\n0.393380 0.549897 0.751269 Ca\n0.898794 0.121914 0.606547 Ca\n0.893499 0.627746 0.600613 Ca\n0.252474 0.299947 0.901426 Ca\n0.251251 0.802524 0.899003 Ca\n0.598885 0.450654 0.247907 Ca\n0.599632 0.947464 0.250252 Ca\n0.109945 0.374961 0.390508 Ca\n0.098780 0.875322 0.401943 Ca\n0.001838 0.499811 0.994651 Co\n0.500966 0.747243 0.496267 Co\n0.002687 0.002559 0.999249 Co\n0.505792 0.250510 0.500643 Co\n0.579049 0.213666 0.786484 O\n0.579853 0.712833 0.785429 O\n0.061020 0.467313 0.727193 O\n0.079932 0.964984 0.722127 O\n0.427145 0.387283 0.574659 O\n0.438671 0.878470 0.581731 O\n0.240730 0.208952 0.565598 O\n0.217870 0.708474 0.568670 O\n0.063759 0.137834 0.931935 O\n0.076880 0.643407 0.926296 O\n0.573122 0.106823 0.423596 O\n0.568741 0.612239 0.435001 O\n0.773536 0.282620 0.439018 O\n0.778280 0.785036 0.420107 O\n0.716439 0.035797 0.920861 O\n0.711412 0.537673 0.919691 O\n0.274939 0.462215 0.068730 O\n0.272113 0.965781 0.077217 O\n0.929140 0.040894 0.282203 O\n0.934585 0.540407 0.259366 O\n0.924411 0.363575 0.072304 O\n0.917837 0.871214 0.059957 O\n0.431749 0.287613 0.226562 O\n0.424201 0.784510 0.226690 O\n",
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"volume": 519.6318771244928,
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{
"id": "mp-1047813",
"created_at": "2022-09-04T14:48:15.993378Z",
"structure_string": "V6 Zn2 P6 O26\n1.0\n6.328338 0.000000 0.000000\n0.000000 7.494842 0.000000\n0.000000 1.766242 10.602554\nV Zn P O\n6 2 6 26\ndirect\n0.250000 0.639563 0.204081 V\n0.750000 0.360437 0.795919 V\n0.250000 0.224117 0.443292 V\n0.500000 0.000000 0.000000 V\n0.750000 0.775883 0.556708 V\n0.000000 0.000000 0.000000 V\n0.750000 0.396874 0.139156 Zn\n0.250000 0.603126 0.860844 Zn\n0.250000 0.777997 0.484847 P\n0.750000 0.222003 0.515153 P\n0.250000 0.266279 0.766880 P\n0.750000 0.733721 0.233120 P\n0.750000 0.687362 0.878230 P\n0.250000 0.312638 0.121770 P\n0.750000 0.646773 0.742904 O\n0.554666 0.264321 0.428791 O\n0.250000 0.213966 0.637854 O\n0.539612 0.782704 0.903267 O\n0.750000 0.347105 0.615466 O\n0.750000 0.119257 0.908207 O\n0.250000 0.652895 0.384534 O\n0.039612 0.217296 0.096733 O\n0.250000 0.977505 0.416868 O\n0.750000 0.022495 0.583132 O\n0.063824 0.392882 0.795168 O\n0.250000 0.880743 0.091793 O\n0.563824 0.607118 0.204832 O\n0.750000 0.491175 0.956896 O\n0.750000 0.786034 0.362146 O\n0.460388 0.217296 0.096733 O\n0.945334 0.264321 0.428791 O\n0.445334 0.735679 0.571209 O\n0.436176 0.392882 0.795168 O\n0.250000 0.353227 0.257096 O\n0.750000 0.903731 0.126792 O\n0.250000 0.096269 0.873208 O\n0.936176 0.607118 0.204832 O\n0.960388 0.782704 0.903267 O\n0.054666 0.735679 0.571209 O\n0.250000 0.508825 0.043104 O\n",
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"volume": 502.8780063333444,
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"formula_full": "V6 Zn2 P6 O26",
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"energy": -320.58514442,
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},
{
"id": "mp-554832",
"created_at": "2022-09-04T14:40:41.897080Z",
"structure_string": "Mo4 P12 Pb8 O44\n1.0\n7.204548 0.000000 0.000000\n0.000000 6.651404 0.000000\n0.000000 3.430000 20.122875\nMo P Pb O\n4 12 8 44\ndirect\n0.629689 0.049992 0.622395 Mo\n0.870311 0.049992 0.122395 Mo\n0.370311 0.950008 0.377605 Mo\n0.129689 0.950008 0.877605 Mo\n0.466848 0.817398 0.773358 P\n0.355472 0.429708 0.411276 P\n0.855472 0.570292 0.088724 P\n0.807511 0.184335 0.954861 P\n0.144528 0.429708 0.911276 P\n0.966848 0.182602 0.726642 P\n0.307511 0.815665 0.545139 P\n0.033152 0.817398 0.273358 P\n0.533152 0.182602 0.226642 P\n0.692489 0.184335 0.454861 P\n0.644528 0.570292 0.588724 P\n0.192489 0.815665 0.045139 P\n0.481789 0.330795 0.771332 Pb\n0.981789 0.669205 0.728668 Pb\n0.118435 0.326666 0.575783 Pb\n0.618435 0.673334 0.924217 Pb\n0.381565 0.326666 0.075783 Pb\n0.518211 0.669205 0.228668 Pb\n0.881565 0.673334 0.424217 Pb\n0.018211 0.330795 0.271332 Pb\n0.015753 0.994276 0.779887 O\n0.171902 0.675651 0.587900 O\n0.239271 0.891654 0.474167 O\n0.671902 0.324349 0.912100 O\n0.860344 0.685180 0.297222 O\n0.260729 0.891654 0.974167 O\n0.813253 0.529503 0.547902 O\n0.186747 0.470497 0.452098 O\n0.760729 0.108346 0.525833 O\n0.313253 0.470497 0.952098 O\n0.515753 0.005724 0.720113 O\n0.139656 0.314820 0.702778 O\n0.102003 0.910479 0.335195 O\n0.678806 0.320407 0.251990 O\n0.602003 0.089521 0.164805 O\n0.182600 0.278090 0.863165 O\n0.494280 0.681944 0.535383 O\n0.317400 0.278090 0.363165 O\n0.739271 0.108346 0.025833 O\n0.555492 0.370736 0.625387 O\n0.682600 0.721910 0.636835 O\n0.897997 0.089521 0.664805 O\n0.005720 0.681944 0.035383 O\n0.360344 0.314820 0.202778 O\n0.484247 0.994276 0.279887 O\n0.367389 0.995910 0.579179 O\n0.984247 0.005724 0.220113 O\n0.055492 0.629264 0.874613 O\n0.321194 0.679593 0.748010 O\n0.632611 0.004090 0.420821 O\n0.821194 0.320407 0.751990 O\n0.639656 0.685180 0.797222 O\n0.867389 0.004090 0.920821 O\n0.994280 0.318056 0.964617 O\n0.505720 0.318056 0.464617 O\n0.444508 0.629264 0.374613 O\n0.817400 0.721910 0.136835 O\n0.686747 0.529503 0.047902 O\n0.328098 0.675651 0.087900 O\n0.178806 0.679593 0.248010 O\n0.132611 0.995910 0.079179 O\n0.944508 0.370736 0.125387 O\n0.828098 0.324349 0.412100 O\n0.397997 0.910479 0.835195 O\n",
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"formula_full": "Mo4 P12 Pb8 O44",
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},
{
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