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{
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"results": [
{
"id": "mp-1209162",
"created_at": "2022-09-04T14:48:31.314651Z",
"structure_string": "Sm4 Bi8 Se16\n1.0\n0.000000 -4.545579 0.000000\n-11.110932 0.000000 0.000000\n0.000000 0.000000 -17.134551\nSm Bi Se\n4 8 16\ndirect\n0.750000 0.667749 0.829016 Sm\n0.250000 0.332251 0.170984 Sm\n0.250000 0.832251 0.329016 Sm\n0.750000 0.167749 0.670984 Sm\n0.750000 0.827111 0.536669 Bi\n0.250000 0.172889 0.463331 Bi\n0.250000 0.672889 0.036669 Bi\n0.750000 0.327111 0.963331 Bi\n0.750000 0.522443 0.394047 Bi\n0.250000 0.477557 0.605953 Bi\n0.250000 0.977557 0.894047 Bi\n0.750000 0.022443 0.105953 Bi\n0.750000 0.610472 0.659807 Se\n0.250000 0.389528 0.340193 Se\n0.250000 0.889528 0.159807 Se\n0.750000 0.110472 0.840193 Se\n0.750000 0.687969 0.274299 Se\n0.250000 0.312031 0.725701 Se\n0.250000 0.812031 0.774299 Se\n0.750000 0.187969 0.225701 Se\n0.750000 0.980182 0.404085 Se\n0.250000 0.019818 0.595915 Se\n0.250000 0.519818 0.904085 Se\n0.750000 0.480182 0.095915 Se\n0.750000 0.808652 0.974332 Se\n0.250000 0.191348 0.025668 Se\n0.250000 0.691348 0.474332 Se\n0.750000 0.308652 0.525668 Se\n",
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"formula_full": "Sm4 Bi8 Se16",
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"spacegroup": 62
},
{
"id": "mp-1047051",
"created_at": "2022-09-04T14:48:31.335177Z",
"structure_string": "Ti6 Zn2 P8 O28\n1.0\n7.891310 0.000000 0.000000\n0.000000 7.628516 0.000000\n0.000000 3.670323 9.067229\nTi Zn P O\n6 2 8 28\ndirect\n0.135395 0.815735 0.527153 Ti\n0.635395 0.184265 0.972847 Ti\n0.864605 0.184265 0.472847 Ti\n0.364605 0.815735 0.027153 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.950694 0.393480 0.698827 P\n0.450694 0.606520 0.801173 P\n0.049306 0.606520 0.301173 P\n0.549306 0.393480 0.198827 P\n0.205890 0.116697 0.690962 P\n0.705890 0.883303 0.809038 P\n0.794110 0.883303 0.309038 P\n0.294110 0.116697 0.190962 P\n0.377143 0.136324 0.616377 O\n0.877143 0.863676 0.883623 O\n0.622857 0.863676 0.383623 O\n0.122857 0.136324 0.116377 O\n0.391836 0.732968 0.641224 O\n0.891836 0.267032 0.858776 O\n0.608164 0.267032 0.358776 O\n0.108164 0.732968 0.141224 O\n0.835542 0.352233 0.589361 O\n0.335542 0.647767 0.910639 O\n0.164458 0.647767 0.410639 O\n0.664458 0.352233 0.089361 O\n0.140028 0.319466 0.677736 O\n0.640028 0.680534 0.822264 O\n0.859972 0.680534 0.322264 O\n0.359972 0.319466 0.177736 O\n0.521154 0.600623 0.170892 O\n0.021154 0.399377 0.329108 O\n0.478846 0.399377 0.829108 O\n0.978846 0.600623 0.670892 O\n0.790426 0.992431 0.139761 O\n0.290426 0.007569 0.360239 O\n0.209574 0.007569 0.860239 O\n0.709574 0.992431 0.639761 O\n0.422823 0.032956 0.111350 O\n0.922823 0.967044 0.388650 O\n0.577177 0.967044 0.888650 O\n0.077177 0.032956 0.611350 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ti-Zn",
"density": 3.3883631253648256,
"density_atomic": 0.08061000095440086,
"volume": 545.8379788990418,
"volume_molar": 7.470711684281681,
"formula_full": "Ti6 Zn2 P8 O28",
"formula_reduced": "Ti3Zn(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -345.71426476,
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"updated_at": "2021-11-28T01:39:56.702000Z",
"spacegroup": 14
},
{
"id": "mp-976885",
"created_at": "2022-09-04T14:48:31.360543Z",
"structure_string": "Li4 Mg2\n1.0\n5.270987 -2.659492 0.000000\n5.270987 2.659492 0.000000\n3.929133 0.000000 4.406599\nLi Mg\n4 2\ndirect\n0.333330 0.000000 0.666670 Li\n0.666670 0.333330 0.000000 Li\n0.000000 0.666670 0.333330 Li\n0.500000 0.500000 0.500000 Li\n0.833293 0.833293 0.833293 Mg\n0.166707 0.166707 0.166707 Mg\n",
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"elements": [
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],
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"density": 1.0265272291723035,
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"volume": 123.54471178983326,
"volume_molar": 12.400060742533457,
"formula_full": "Li4 Mg2",
"formula_reduced": "Li2Mg",
"formula_anonymous": "AB2",
"energy": -11.02748656,
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"updated_at": "2021-11-28T01:39:59.603000Z",
"spacegroup": 155
},
{
"id": "mp-1227234",
"created_at": "2022-09-04T14:48:31.232783Z",
"structure_string": "Ca1 Mn2 Cu3 Ru2 O12\n1.0\n3.705371 5.307717 0.000000\n-3.705371 5.307717 0.000000\n0.000000 5.297985 5.340155\nCa Mn Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.697789 0.314043 0.163440 O\n0.685957 0.302211 0.836560 O\n0.314043 0.697789 0.163440 O\n0.302211 0.685957 0.836560 O\n0.828601 0.828601 0.479691 O\n0.170964 0.170964 0.137783 O\n0.829036 0.829036 0.862217 O\n0.171399 0.171399 0.520309 O\n0.521009 0.861485 0.301305 O\n0.861485 0.521009 0.301305 O\n0.138515 0.478991 0.698695 O\n0.478991 0.138515 0.698695 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ca-Cu-Mn-O-Ru",
"density": 5.80831999219081,
"density_atomic": 0.09521528686521834,
"volume": 210.05030450951568,
"volume_molar": 6.324762502185831,
"formula_full": "Ca1 Mn2 Cu3 Ru2 O12",
"formula_reduced": "CaMn2Cu3(RuO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -142.97990726,
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"updated_at": "2021-11-28T01:39:54.388000Z",
"spacegroup": 12
},
{
"id": "mp-23275",
"created_at": "2022-09-04T14:48:31.237958Z",
"structure_string": "Ti2 Cl6\n1.0\n6.545849 -3.056909 0.000000\n6.545849 3.056909 0.000000\n5.118274 0.000000 5.098638\nTi Cl\n2 6\ndirect\n0.666572 0.666572 0.666572 Ti\n0.333428 0.333428 0.333428 Ti\n0.925814 0.572652 0.278420 Cl\n0.278420 0.925814 0.572652 Cl\n0.427348 0.721580 0.074186 Cl\n0.721580 0.074186 0.427348 Cl\n0.074186 0.427348 0.721580 Cl\n0.572652 0.278420 0.925814 Cl\n",
"nsites": 8,
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"elements": [
"Ti",
"Cl"
],
"chemical_system": "Cl-Ti",
"density": 2.510175119475106,
"density_atomic": 0.03920643187777129,
"volume": 204.0481527352589,
"volume_molar": 15.36008371987135,
"formula_full": "Ti2 Cl6",
"formula_reduced": "TiCl3",
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"energy": -43.22890706,
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"updated_at": "2021-11-28T01:40:00.435000Z",
"spacegroup": 148
},
{
"id": "mp-1177614",
"created_at": "2022-09-04T14:48:31.242871Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.794121 0.000000 0.000000\n0.303923 9.821671 0.000000\n0.805964 0.787677 9.839046\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.249575 0.513143 0.980787 Li\n0.387691 0.259157 0.009149 Li\n0.475116 0.569031 0.770688 Li\n0.176104 0.731868 0.776401 Li\n0.612151 0.968960 0.753418 Li\n0.832622 0.746516 0.621082 Li\n0.733695 0.015821 0.489455 Li\n0.533132 0.233296 0.439669 Li\n0.975447 0.916673 0.312792 Li\n0.824521 0.225814 0.268186 Li\n0.183102 0.375558 0.246204 Li\n0.016023 0.671876 0.087953 Li\n0.994285 0.468578 0.523639 Mn\n0.510115 0.533110 0.469390 Mn\n0.492909 0.756445 0.249585 Mn\n0.720177 0.741308 0.028634 Mn\n0.786967 0.250562 0.970390 V\n0.006140 0.249960 0.748582 V\n0.219962 0.026787 0.751248 V\n0.276754 0.967120 0.252249 V\n0.404920 0.823513 0.950267 P\n0.897841 0.947086 0.826095 P\n0.934152 0.550888 0.842546 P\n0.307648 0.343246 0.679458 P\n0.701937 0.327081 0.661237 P\n0.424105 0.838497 0.555602 P\n0.066608 0.150012 0.450629 P\n0.797710 0.678024 0.347261 P\n0.195088 0.650157 0.312439 P\n0.578432 0.447107 0.158588 P\n0.590102 0.054505 0.185942 P\n0.097703 0.172713 0.051607 P\n0.853117 0.874953 0.967859 O\n0.562880 0.827024 0.916888 O\n0.796055 0.608426 0.899337 O\n0.343566 0.959054 0.887777 O\n0.343428 0.696053 0.901298 O\n0.930835 0.389386 0.874574 O\n0.058777 0.602030 0.907948 O\n0.124640 0.161694 0.892298 O\n0.874682 0.106077 0.836172 O\n0.676242 0.305939 0.818415 O\n0.052768 0.910071 0.798596 O\n0.356672 0.408182 0.801767 O\n0.810288 0.908147 0.714959 O\n0.946920 0.590093 0.686510 O\n0.329774 0.185597 0.686278 O\n0.149759 0.379140 0.671319 O\n0.286676 0.874853 0.636135 O\n0.547601 0.914380 0.591554 O\n0.867644 0.333531 0.622340 O\n0.639880 0.468057 0.619584 O\n0.441398 0.678891 0.588485 O\n0.654852 0.207417 0.589229 O\n0.073403 0.120702 0.609993 O\n0.382864 0.392827 0.539567 O\n0.841332 0.797487 0.423714 O\n0.133312 0.591746 0.452763 O\n0.854912 0.538318 0.398412 O\n0.405467 0.873359 0.399426 O\n0.634348 0.670935 0.374629 O\n0.936205 0.090319 0.404348 O\n0.072131 0.306239 0.409475 O\n0.199062 0.081228 0.389784 O\n0.354918 0.628187 0.319269 O\n0.151726 0.804438 0.293509 O\n0.560056 0.416466 0.317987 O\n0.648625 0.109632 0.309671 O\n0.839280 0.703655 0.192457 O\n0.620308 0.894639 0.187038 O\n0.151982 0.573086 0.194535 O\n0.433028 0.087147 0.180950 O\n0.590817 0.609031 0.122078 O\n0.369966 0.829541 0.109578 O\n0.716312 0.376377 0.115692 O\n0.942512 0.205573 0.091059 O\n0.454239 0.405513 0.091676 O\n0.131434 0.033601 0.125803 O\n0.190098 0.287325 0.083626 O\n0.660476 0.112027 0.049666 O\n",
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"V",
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],
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"density_atomic": 0.08452518860826685,
"volume": 946.4634308094962,
"volume_molar": 7.124670005659134,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -606.93067615,
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"updated_at": "2021-11-28T01:39:59.678000Z",
"spacegroup": 1
},
{
"id": "mp-1039462",
"created_at": "2022-09-04T14:48:31.247901Z",
"structure_string": "Ca4 Mg2\n1.0\n1.868179 -3.235782 0.000000\n1.868179 3.235782 0.000000\n0.000000 0.000000 17.991850\nCa Mg\n4 2\ndirect\n0.333333 0.666667 0.908252 Ca\n0.666667 0.333333 0.725187 Ca\n0.333333 0.666667 0.274813 Ca\n0.666667 0.333333 0.091748 Ca\n0.333333 0.666667 0.570298 Mg\n0.666667 0.333333 0.429702 Mg\n",
"nsites": 6,
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"elements": [
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],
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"density": 1.5948862507586505,
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"volume": 217.52218548951805,
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"formula_full": "Ca4 Mg2",
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"energy": -10.78773405,
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"updated_at": "2021-11-28T01:40:00.549000Z",
"spacegroup": 164
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{
"id": "mp-779682",
"created_at": "2022-09-04T14:48:31.253483Z",
"structure_string": "Na4 Sc4 P8 H8 O32\n1.0\n8.245341 5.245589 0.000000\n-8.245341 5.245589 0.000000\n0.000000 4.965499 7.726338\nNa Sc P H O\n4 4 8 8 32\ndirect\n0.868579 0.214566 0.365606 Na\n0.414587 0.791539 0.286182 Na\n0.214566 0.868579 0.865606 Na\n0.791539 0.414587 0.786182 Na\n0.360781 0.584225 0.036612 Sc\n0.584225 0.360781 0.536612 Sc\n0.132989 0.863802 0.502828 Sc\n0.863802 0.132989 0.002828 Sc\n0.157622 0.155055 0.152169 P\n0.031644 0.580686 0.325766 P\n0.155055 0.157622 0.652169 P\n0.565341 0.179902 0.253970 P\n0.580686 0.031644 0.825766 P\n0.179902 0.565341 0.753970 P\n0.660069 0.691212 0.180717 P\n0.691212 0.660069 0.680717 P\n0.490112 0.327358 0.100999 H\n0.218740 0.346731 0.404511 H\n0.327358 0.490112 0.600999 H\n0.346731 0.218740 0.904511 H\n0.909528 0.681201 0.206656 H\n0.839471 0.873471 0.420524 H\n0.681201 0.909528 0.706656 H\n0.873471 0.839471 0.920524 H\n0.010107 0.164827 0.135070 O\n0.245869 0.114438 0.009124 O\n0.081915 0.002329 0.328180 O\n0.395485 0.008472 0.327995 O\n0.299585 0.327082 0.125144 O\n0.164827 0.010107 0.635070 O\n0.114438 0.245869 0.509124 O\n0.023323 0.695904 0.166651 O\n0.002329 0.081915 0.828180 O\n0.132920 0.511403 0.249039 O\n0.590399 0.316911 0.083749 O\n0.719869 0.166004 0.193135 O\n0.566707 0.246269 0.385546 O\n0.008472 0.395485 0.827995 O\n0.122957 0.693982 0.395332 O\n0.327082 0.299585 0.625144 O\n0.477708 0.589975 0.202473 O\n0.695904 0.023323 0.666651 O\n0.511403 0.132920 0.749039 O\n0.316911 0.590399 0.583749 O\n0.802717 0.718943 0.014146 O\n0.166004 0.719869 0.693135 O\n0.678685 0.593424 0.330505 O\n0.246269 0.566707 0.885546 O\n0.693982 0.122957 0.895332 O\n0.844714 0.432912 0.463844 O\n0.589975 0.477708 0.702473 O\n0.703038 0.868105 0.160634 O\n0.718943 0.802717 0.514146 O\n0.593424 0.678685 0.830505 O\n0.432912 0.844714 0.963844 O\n0.868105 0.703038 0.660634 O\n",
"nsites": 56,
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"elements": [
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"P",
"H",
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"density": 2.5829497004890305,
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"volume": 668.3540437546732,
"volume_molar": 7.187360944653287,
"formula_full": "Na4 Sc4 P8 H8 O32",
"formula_reduced": "NaScP2(HO4)2",
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{
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"formula_full": "Sr2 Pr1 Cu2 Bi2 O8",
"formula_reduced": "Sr2PrCu2(BiO4)2",
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{
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"formula_full": "Sr1 Si2 Pt2",
"formula_reduced": "Sr(SiPt)2",
"formula_anonymous": "AB2C2",
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},
{
"id": "mp-1213623",
"created_at": "2022-09-04T14:48:31.260769Z",
"structure_string": "Li3 Ni1 O6\n1.0\n-3.550982 -6.150482 0.000000\n-3.746303 6.263251 0.000000\n0.000000 0.000000 -33.522628\nLi Ni O\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.755598 O\n0.000000 0.000000 0.244402 O\n0.763693 0.736249 -0.000000 O\n0.236307 0.263751 -0.000000 O\n0.027444 0.263751 -0.000000 O\n0.972556 0.736249 -0.000000 O\n",
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"elements": [
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],
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"density": 0.19199580221610435,
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"volume": 1517.9803814684983,
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"formula_full": "Li3 Ni1 O6",
"formula_reduced": "Li3NiO6",
"formula_anonymous": "AB3C6",
"energy": -38.38010221,
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"spacegroup": 65
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{
"id": "mp-1225624",
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"structure_string": "Eu2 Mg1 Ga3\n1.0\n2.354877 5.471975 0.000000\n-2.354877 5.471975 0.000000\n0.000000 5.276825 5.543341\nEu Mg Ga\n2 1 3\ndirect\n0.953300 0.953300 0.798477 Eu\n0.045785 0.045785 0.201664 Eu\n0.336237 0.336237 0.597836 Mg\n0.669248 0.669248 0.397725 Ga\n0.654176 0.654176 0.788965 Ga\n0.341253 0.341253 0.215334 Ga\n",
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"density": 6.246467036902943,
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"volume": 142.86107814176862,
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"formula_full": "Eu2 Mg1 Ga3",
"formula_reduced": "Eu2MgGa3",
"formula_anonymous": "AB2C3",
"energy": -33.90251361,
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