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{
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{
"id": "mp-1195950",
"created_at": "2022-09-04T14:41:04.260749Z",
"structure_string": "Na4 La4 P8 H16 C4 O28\n1.0\n15.326479 0.000000 0.000000\n0.000000 6.961663 0.000000\n0.000000 0.650528 7.042633\nNa La P H C O\n4 4 8 16 4 28\ndirect\n0.536453 0.136782 0.791775 Na\n0.036453 0.363218 0.208225 Na\n0.463547 0.863218 0.208225 Na\n0.963547 0.636782 0.791775 Na\n0.602669 0.427724 0.344445 La\n0.102669 0.072276 0.655555 La\n0.397331 0.572276 0.655555 La\n0.897331 0.927724 0.344445 La\n0.409567 0.363815 0.171247 P\n0.909567 0.136185 0.828753 P\n0.590433 0.636185 0.828753 P\n0.090433 0.863815 0.171247 P\n0.657053 0.902331 0.477962 P\n0.157053 0.597669 0.522038 P\n0.342947 0.097669 0.522038 P\n0.842947 0.402331 0.477962 P\n0.701756 0.208057 0.031413 H\n0.201756 0.291943 0.968587 H\n0.298244 0.791943 0.968587 H\n0.798244 0.708057 0.031413 H\n0.611706 0.123591 0.099775 H\n0.111706 0.376409 0.900225 H\n0.388294 0.876409 0.900225 H\n0.888294 0.623591 0.099775 H\n0.267529 0.325764 0.311706 H\n0.767529 0.174236 0.688294 H\n0.732471 0.674236 0.688294 H\n0.232471 0.825764 0.311706 H\n0.297247 0.122902 0.192317 H\n0.797247 0.377098 0.807683 H\n0.702753 0.877098 0.807683 H\n0.202753 0.622902 0.192317 H\n0.321483 0.225963 0.289120 C\n0.821483 0.274037 0.710880 C\n0.678517 0.774037 0.710880 C\n0.178517 0.725963 0.289120 C\n0.596893 0.774113 0.367221 O\n0.096893 0.725887 0.632779 O\n0.403107 0.225887 0.632779 O\n0.903107 0.274113 0.367221 O\n0.625968 0.539482 0.015927 O\n0.125968 0.960518 0.984073 O\n0.374032 0.460518 0.984073 O\n0.874032 0.039482 0.015927 O\n0.560909 0.482080 0.691390 O\n0.060909 0.017920 0.308610 O\n0.439091 0.517920 0.308610 O\n0.939091 0.982080 0.691390 O\n0.752077 0.430369 0.387521 O\n0.252077 0.069631 0.612479 O\n0.247923 0.569631 0.612479 O\n0.747923 0.930369 0.387521 O\n0.658445 0.109734 0.008145 O\n0.158445 0.390266 0.991855 O\n0.341555 0.890266 0.991855 O\n0.841555 0.609734 0.008145 O\n0.488589 0.228182 0.147728 O\n0.988589 0.271818 0.852272 O\n0.511411 0.771818 0.852272 O\n0.011411 0.728182 0.147728 O\n0.613166 0.098261 0.503692 O\n0.113166 0.401739 0.496308 O\n0.386834 0.901739 0.496308 O\n0.886834 0.598261 0.503692 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Na",
"La",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-La-Na-O-P",
"density": 3.110387422086674,
"density_atomic": 0.08517056455417993,
"volume": 751.4333189524345,
"volume_molar": 7.0706831538836505,
"formula_full": "Na4 La4 P8 H16 C4 O28",
"formula_reduced": "NaLaP2H4CO7",
"formula_anonymous": "ABCD2E4F7",
"energy": -433.84697224,
"energy_per_atom": -6.77885894125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -414.61097224,
"band_gap": 4.7036,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.228000Z",
"spacegroup": 14
},
{
"id": "mp-776591",
"created_at": "2022-09-04T14:41:08.435536Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.488617 0.000000 0.000000\n-2.547012 6.981971 0.000000\n-0.371794 -1.504200 14.265790\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.256048 0.861944 0.695257 Li\n0.068225 0.465956 0.640715 Li\n0.407819 0.796846 0.974983 Li\n0.593851 0.202624 0.025904 Li\n0.932701 0.538317 0.357767 Li\n0.743236 0.132748 0.305797 Li\n0.335808 0.335428 0.835490 Mn\n0.666757 0.667543 0.667204 Mn\n0.668324 0.667265 0.166145 Mn\n0.334019 0.334194 0.331994 V\n0.994337 0.996795 0.499125 V\n0.001454 0.999051 0.000010 V\n0.013761 0.379104 0.145640 P\n0.320042 0.953629 0.186963 P\n0.348497 0.714940 0.480907 P\n0.640511 0.284691 0.518465 P\n0.681918 0.047810 0.812881 P\n0.992370 0.618723 0.854624 P\n0.052504 0.987548 0.325229 H\n0.278018 0.347635 0.007401 H\n0.390411 0.324811 0.661310 H\n0.616690 0.682550 0.338562 H\n0.722395 0.651754 0.992336 H\n0.943037 0.009134 0.675981 H\n0.093129 0.830530 0.902271 O\n0.059698 0.841219 0.225066 O\n0.137659 0.796243 0.447687 O\n0.211587 0.542771 0.885839 O\n0.297810 0.958389 0.078313 O\n0.036055 0.373437 0.254404 O\n0.351138 0.708349 0.587882 O\n0.249794 0.506036 0.430901 O\n0.054609 0.096966 0.371834 O\n0.274408 0.491689 0.107847 O\n0.280584 0.238223 0.961298 O\n0.576745 0.835540 0.766048 O\n0.541370 0.878278 0.214371 O\n0.388818 0.434348 0.706552 O\n0.619562 0.826432 0.447342 O\n0.371246 0.172760 0.552241 O\n0.617644 0.573460 0.292972 O\n0.461079 0.125247 0.786831 O\n0.423117 0.165502 0.233289 O\n0.721296 0.761005 0.039060 O\n0.729663 0.507918 0.892343 O\n0.942807 0.898834 0.629698 O\n0.744266 0.494632 0.567070 O\n0.629776 0.291785 0.409782 O\n0.979621 0.623028 0.747242 O\n0.705811 0.043167 0.921634 O\n0.792420 0.454500 0.118885 O\n0.852041 0.201627 0.547496 O\n0.942372 0.159415 0.774335 O\n0.911140 0.167628 0.098779 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.132110198347163,
"density_atomic": 0.09877725796907867,
"volume": 546.6845416675184,
"volume_molar": 6.09668752081089,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -396.84982422,
"energy_per_atom": -7.349070818888889,
"energy_above_hull": null,
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"energy_uncorrected": -366.13582422,
"band_gap": 0.2444999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.300000Z",
"spacegroup": 1
},
{
"id": "mp-726558",
"created_at": "2022-09-04T14:41:11.007768Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.118999 8.711659 0.000000\n-6.118999 8.711659 0.000000\n0.000000 0.138743 9.247701\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.238295 0.265541 0.214223 Mn\n0.734459 0.761705 0.285777 Mn\n0.761705 0.734459 0.785777 Mn\n0.265541 0.238295 0.714223 Mn\n0.388375 0.857925 0.416412 H\n0.142075 0.611625 0.083588 H\n0.611625 0.142075 0.583588 H\n0.857925 0.388375 0.916412 H\n0.335162 0.905012 0.585727 H\n0.094988 0.664838 0.914273 H\n0.664838 0.094988 0.414273 H\n0.905012 0.335162 0.085727 H\n0.255779 0.057170 0.031349 H\n0.942830 0.744221 0.468651 H\n0.744221 0.942830 0.968651 H\n0.057170 0.255779 0.531349 H\n0.354163 0.991234 0.156797 H\n0.008766 0.645837 0.343203 H\n0.645837 0.008766 0.843203 H\n0.991234 0.354163 0.656797 H\n0.454072 0.225008 0.028118 H\n0.774992 0.545928 0.471882 H\n0.545928 0.774992 0.971882 H\n0.225008 0.454072 0.528118 H\n0.518735 0.153272 0.171742 H\n0.846728 0.481265 0.328258 H\n0.481265 0.846728 0.828258 H\n0.153272 0.518735 0.671742 H\n0.170034 0.820139 0.378381 H\n0.179861 0.829966 0.121619 H\n0.829966 0.179861 0.621619 H\n0.820139 0.170034 0.878381 H\n0.122071 0.898769 0.549360 H\n0.101231 0.877929 0.950640 H\n0.877929 0.101231 0.450640 H\n0.898769 0.122071 0.049360 H\n0.161516 0.990548 0.400566 H\n0.009452 0.838484 0.099434 H\n0.838484 0.009452 0.599434 H\n0.990548 0.161516 0.900566 H\n0.303942 0.683326 0.619564 H\n0.316674 0.696058 0.880436 H\n0.696058 0.316674 0.380436 H\n0.683326 0.303942 0.119564 H\n0.384741 0.641456 0.447553 H\n0.358544 0.615259 0.052447 H\n0.615259 0.358544 0.552447 H\n0.641456 0.384741 0.947553 H\n0.473876 0.678324 0.595966 H\n0.321676 0.526124 0.904034 H\n0.526124 0.321676 0.404034 H\n0.678324 0.473876 0.095966 H\n0.185057 0.892554 0.453192 C\n0.107446 0.814943 0.046808 C\n0.814943 0.107446 0.546808 C\n0.892554 0.185057 0.953192 C\n0.376344 0.701863 0.544567 C\n0.298137 0.623656 0.955433 C\n0.623656 0.298137 0.455433 C\n0.701863 0.376344 0.044567 C\n0.327064 0.845347 0.500140 N\n0.154653 0.672936 0.999860 N\n0.672936 0.154653 0.499860 N\n0.845347 0.327064 0.000140 N\n0.343118 0.158465 0.454047 Cl\n0.841535 0.656882 0.045953 Cl\n0.656882 0.841535 0.545953 Cl\n0.158465 0.343118 0.954047 Cl\n0.002218 0.283588 0.297439 Cl\n0.716412 0.997782 0.202561 Cl\n0.997782 0.716412 0.702561 Cl\n0.283588 0.002218 0.797439 Cl\n0.210403 0.499685 0.296496 Cl\n0.500315 0.789597 0.203504 Cl\n0.789597 0.500315 0.703504 Cl\n0.499685 0.210403 0.796496 Cl\n0.266288 0.059670 0.137578 O\n0.940330 0.733712 0.362422 O\n0.733712 0.940330 0.862422 O\n0.059670 0.266288 0.637578 O\n0.445496 0.231949 0.135170 O\n0.768051 0.554504 0.364830 O\n0.554504 0.768051 0.864830 O\n0.231949 0.445496 0.635170 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.6399059410509407,
"density_atomic": 0.0851989536509367,
"volume": 985.9276012256106,
"volume_molar": 7.068327135416401,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -439.66518327,
"energy_per_atom": -5.234109324642857,
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"updated_at": "2021-11-28T01:35:16.681000Z",
"spacegroup": 15
},
{
"id": "mp-1235006",
"created_at": "2022-09-04T14:41:03.150489Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n6.037627 0.002124 0.044774\n-0.028865 6.502920 -0.579353\n0.118118 -0.149478 10.604084\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.805946 0.702963 0.551390 Mg\n0.007783 0.993572 0.003495 Zn\n0.336733 0.817285 0.495233 Zn\n0.537297 0.272828 0.467765 Zn\n0.984825 0.148381 0.537922 Cu\n0.093468 0.386396 0.380580 Cu\n0.779770 0.335215 0.067335 H\n0.238643 0.653642 0.946694 H\n0.655301 0.241181 0.942791 H\n0.362499 0.752673 0.070087 H\n0.868367 0.645373 0.875511 H\n0.165641 0.338161 0.130164 H\n0.647677 0.769961 0.920657 H\n0.379675 0.208404 0.081032 H\n0.847203 0.101692 0.309914 H\n0.104491 0.905161 0.693211 H\n0.338740 0.037817 0.298248 H\n0.561213 0.971386 0.683443 H\n0.423486 0.568552 0.314634 H\n0.616201 0.423597 0.685194 H\n0.225626 0.295346 0.799078 S\n0.797615 0.699607 0.219655 S\n0.201493 0.298183 0.659740 O\n0.825013 0.707899 0.360049 O\n0.465090 0.318108 0.829567 O\n0.558382 0.671261 0.189650 O\n0.096847 0.465058 0.870548 O\n0.927772 0.527160 0.153429 O\n0.137622 0.091335 0.834395 O\n0.881915 0.900369 0.179835 O\n0.356882 0.049309 0.389695 O\n0.593226 0.927290 0.594620 O\n0.360799 0.537843 0.398300 O\n0.677727 0.448887 0.601948 O\n0.838123 0.216788 0.378099 O\n0.073898 0.848207 0.605498 O\n0.296492 0.786876 0.990296 O\n0.722915 0.204109 0.022111 O\n0.800525 0.784080 0.889305 O\n0.228506 0.198047 0.116380 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.850964498131299,
"density_atomic": 0.0962039904915207,
"volume": 415.78316861529305,
"volume_molar": 6.2597619176002715,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.35577117000005,
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"updated_at": "2021-11-28T01:35:11.811000Z",
"spacegroup": 1
},
{
"id": "mp-1198517",
"created_at": "2022-09-04T14:41:10.954849Z",
"structure_string": "Hg16 H36 C16 S12 O56 F36\n1.0\n7.740967 0.000000 0.000000\n0.000000 25.420226 0.000000\n-6.651312 0.000000 12.825703\nHg H C S O F\n16 36 16 12 56 36\ndirect\n0.743749 0.265921 0.698253 Hg\n0.743749 0.234079 0.198253 Hg\n0.256251 0.734079 0.301747 Hg\n0.256251 0.765921 0.801747 Hg\n0.737925 0.249629 0.940478 Hg\n0.737925 0.250371 0.440478 Hg\n0.262075 0.750371 0.059522 Hg\n0.262075 0.749629 0.559522 Hg\n0.497540 0.348256 0.772232 Hg\n0.497540 0.151744 0.272232 Hg\n0.502460 0.651744 0.227768 Hg\n0.502460 0.848256 0.727768 Hg\n0.344598 0.218693 0.708721 Hg\n0.344598 0.281307 0.208721 Hg\n0.655402 0.781307 0.291279 Hg\n0.655402 0.718693 0.791279 Hg\n0.964072 0.298479 0.619691 H\n0.964072 0.201521 0.119691 H\n0.035928 0.701521 0.380309 H\n0.035928 0.798479 0.880309 H\n0.342000 0.442584 0.772738 H\n0.342000 0.057416 0.272738 H\n0.658000 0.557416 0.227262 H\n0.658000 0.942584 0.727262 H\n0.569411 0.453454 0.796049 H\n0.569411 0.046546 0.296049 H\n0.430589 0.546546 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